| 64 |
65 |
9 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
c1ccc2[nH]ccc2c1 |
7:C 6:C 1 |
Oc1ccccc1 |
12:C 13:C 1 |
| 65 |
539 |
7 |
CCNC(=O)Cc1c[nH]c2ccccc12 |
CCNC(=O)Cc1c[nH]c2ccccc12 |
Oc1ccccc1.O=CO |
11:C 20:C 1.12:C 13:C 1 |
CCCC.CCCCCC.Fc1ccccc1 |
6:N 7:C 1.4:C 3:C 1.24:C 25:C 1 |
| 82 |
944 |
7 |
CC1=CC(=O)CC(C)C1(C)O |
CC1=CC(=O)CC(C)C1(C)O |
CC(C)=CC(=O)O.C |
7:C 6:C 2.14:C 16:C 1 |
CCCC(C)C.Cc1ccoc1 |
15:C 16:C 1.5:C 6:C 1.12:C 11:C 1 |
| 85 |
984 |
8 |
C=CCOC1CCCCC1O |
C=CCOc1ccccc1O |
Oc1ccccc1O.O.O.O=CO.O |
6:C 5:C 1.8:C 9:O 2.13:C 19:C 1.13:C 22:O 1.15:C 18:O 1 |
C.ccc(=O)o.C |
1:C 0:C 1.1:C 17:C 1.7:C 13:O 12.8:C 9:C 12 |
| 92 |
119 |
9 |
C1CCOCC1 |
C1CCOCC1 |
OCc1ccccc1O.CO.O.O.O |
11:C 18:O 1.10:C 19:O 1.9:C 8:O 1.13:C 14:C 1.12:C 17:O 1 |
C.O.ccc(c)N |
1:C 0:C 1.3:C 4:O 2.6:C 7:C 12.11:C 10:C 12 |
| 127 |
558 |
10 |
CCCCC |
CCCCC |
COc1cc(C)ccc1O.O.O.COc1cc(C)ccc1O |
6:C 5:C 2.7:C 8:O 2.10:C 11:O 2.12:C 13:C 2 |
C.O.N=C(N)NCCCCN.NC(=O)C1OC1C(=O)O |
1:C 2:C 1.4:C 16:N 1.5:C 6:O 2.5:C 7:N 1 |
| 132 |
133 |
15 |
c1ccccc1 |
C1CCCCC1 |
CC(C)N1C(=O)NCSC1=NC(C)(C)C |
13:C 12:N 1 |
CCNC(=O)SCC |
3:C 2:N 1 |
| 136 |
160 |
11 |
Oc1ccccn1 |
Oc1ccccn1 |
FC(F)(F)c1ccccc1.O=CNc1ccc(F)cc1F |
6:O 4:C 1.8:C 13:C 1 |
CCO[PH](=S)OCC.Cl.Cl.Cl |
8:O 3:P 1.10:C 17:Cl 1.12:C 16:Cl 1.13:C 14:Cl 1 |
| 141 |
193 |
9 |
CC(C)N(C(=O)CO)c1ccccc1 |
CC(C)N(C(=O)CO)c1ccccc1 |
F.FC(F)(F)c1nncs1 |
7:C 10:F 1.14:O 15:C 1 |
C.C.O.CO.C |
1:C 0:C 1.5:C 6:C 1.11:C 12:O 2.11:C 13:O 1.18:O 19:C 1 |
| 142 |
426 |
8 |
CNCc1ccccn1 |
CNCc1ccccn1 |
Clc1cccc(Cl)c1.O.FC(F)F.Cl |
7:C 3:C 1.7:C 8:O 2.12:C 21:Cl 1.14:C 17:C 1 |
CC.C.C.O.cccc.Clc1ccccc1 |
2:C 1:C 1.2:C 3:C 1.4:N 5:C 1.6:C 7:O 2.10:C 11:C 12.15:C 14:C 12.16:C 17:C 1 |
| 149 |
260 |
7 |
O=CNCCOc1ccccc1 |
O=CNCCOc1ccccc1 |
CCC.Cl.Cl.Cl.c1cncn1 |
16:C 18:N 1.3:N 2:C 1.8:C 15:Cl 1.10:C 14:Cl 1.12:C 13:Cl 1 |
CCO.Oc1ccccc1 |
3:C 2:O 1.12:C 15:O 1 |
| 151 |
153 |
19 |
c1ccccc1 |
c1ccccc1 |
CCC(C)(C)C(=O)OC1=CC(=O)OC12CCCCC2.Cl.Cl |
10:C 9:C 1.13:C 17:Cl 1.15:C 16:Cl 1 |
CCON=C(CC)C1=C(O)CCCC1=O.C.C.C |
14:C 10:C 1.15:C 16:C 1.18:C 19:C 1.21:C 22:C 1 |
| 152 |
159 |
11 |
CC1CCCCC1 |
Cc1ccccc1 |
CCCN(CC)CC(O)CO.C.C.C |
16:C 17:C 1.16:C 18:C 1.16:C 19:C 1.10:C 9:O 1.10:C 20:O 1 |
CCOP(=O)(O)OCC.CCl.Cl.Cl |
9:C 8:O 1.9:C 10:C 2.15:C 19:Cl 1.17:C 18:Cl 1 |
| 153 |
184 |
9 |
CCON=C(CC)C1=C(O)CCCC1=O |
CCON=C(CC)C1=C(O)CCCC1=O |
Cc1cc(C)cc(C)c1 |
10:C 14:C 1 |
CCl.CCSC(C)C |
6:C 7:C 2.12:C 13:C 1 |
| 156 |
173 |
12 |
COCc1ccccc1 |
COCc1ccccc1 |
C.c1ccccc1.O.CC1(C)CC1C=C(Cl)C(F)(F)F |
15:C 16:O 2.15:C 17:C 1.1:C 0:C 1.6:C 7:C 1 |
C=C.Cn1ccnc1.Cl.Cl |
2:C 1:C 1.4:C 5:C 1.14:C 18:Cl 1.16:C 17:Cl 1 |
| 159 |
163 |
8 |
COP(=O)(OC)OC=CCl |
COP(=O)(OC)OC=CCl |
C.C.Clc1cccc(Cl)c1 |
1:C 0:C 1.6:C 7:C 1.9:C 12:C 1 |
Cl |
8:C 10:Cl 1 |
| 160 |
613 |
8 |
Oc1ccccn1 |
Oc1ccccn1 |
CCO[PH](=S)OCC.Cl.Cl.Cl |
10:C 17:Cl 1.12:C 16:Cl 1.13:C 14:Cl 1.8:O 3:P 1 |
ccccO |
2:C 1:C 12.3:C 9:C 12 |
| 161 |
209 |
7 |
CCOPOc1ccccc1 |
CCOPOc1ccccc1 |
S.CCO.Ccc(Cl)c(=O)o |
3:P 4:S 2.3:P 5:O 1.12:C 13:C 12.19:C 18:O 12 |
CCCS.O.Cl.Br |
4:P 3:S 1.4:P 5:O 2.13:C 17:Br 1.15:C 16:Cl 1 |
| 165 |
244 |
9 |
CC |
NA |
OCc1ccccc1Cl.c1ncnn1.Fc1ccccc1 |
8:C 9:N 1.7:C 6:C 1.7:C 14:C 1.7:C 21:O 1 |
C.C.C.CSc(nn)n(N)c=O |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.4:C 5:C 12.4:C 10:N 12 |
| 166 |
167 |
9 |
CCOPSC |
CCOPSC |
S.CCO.CCOP(=S)(S)OCC |
9:C 10:S 1.3:P 4:S 2.3:P 5:O 1 |
CC.O.CCCS |
2:C 1:C 1.4:P 5:O 2.4:P 9:S 1 |
| 171 |
599 |
8 |
C[Si](c1ccccc1)c1ccc(F)cc1 |
C[Si](c1ccc(F)cc1)C1CCCCC1 |
Cn1cncn1.F |
1:Si 2:C 1.18:C 21:F 1 |
CCN1CCCCC1.O |
7:C 8:C 1.6:Si 23:O 1 |
| 180 |
1001 |
9 |
OC1CCCC1 |
OC1CC=CC1 |
C.C.Cc1ccc(Cl)cc1.Cn1cncn1 |
1:C 0:C 1.1:C 2:C 1.5:C 6:C 2.14:C 15:C 1 |
COc1cccc(O)c1.cc(O)c(c)O |
11:C 12:C 12.16:C 15:C 12.17:C 2:C 1.9:C 8:C 1 |
| 182 |
189 |
7 |
CCSP(=O)(OC)OC |
CCSP(=O)(OC)OC |
CNC(=O)C(C)S |
7:C 6:S 1 |
CCOC=O.CCOC=O |
5:C 3:C 1.6:C 7:C 1 |
| 185 |
302 |
8 |
c1ccc(C2OCCO2)cc1 |
c1ccc(C2OCCO2)cc1 |
C.Cn1cncn1.Cl.Oc1ccc(Cl)cc1 |
14:C 18:O 1.16:C 17:Cl 1.4:C 5:C 1.1:C 0:C 1 |
CNC(=O)O |
5:C 4:O 1 |
| 188 |
345 |
17 |
CN |
CN |
COC(=O)C1(OC)Cc2cc(Cl)ccc2C1=N.O.COC(=O)Nc1ccc(OC(F)(F)F)cc1 |
17:C 18:O 2.17:C 19:N 1.14:N 13:N 1.14:N 15:C 1 |
COCN(C=N[N+](=O)[O-])Cc1cnc(Cl)s1 |
1:N 2:C 1.1:N 13:C 1 |
| 195 |
689 |
7 |
NA |
CN |
COc(n)sc=O.COP(=S)(S)OC |
5:C 6:S 1.4:N 3:N 12.4:N 13:C 12 |
C#CC[N+](C)(C)C.CCCC=O |
7:C 6:C 1.8:N 9:C 1.8:N 12:C 1 |
| 199 |
201 |
10 |
Clc1cccc(Cl)c1 |
Clc1cccc(Cl)c1 |
CC(C)O.CC(C)(C)c1nnc(=O)o1 |
4:C 3:O 1.6:C 12:N 1 |
CCCCCn1cncn1 |
10:C 3:C 1 |
| 205 |
781 |
10 |
c1ccc(Oc2ccccn2)cc1 |
c1ccc(Oc2ccccn2)cc1 |
O=CNc1ccc(F)cc1.FC(F)F |
2:C 23:C 1.11:C 12:C 1 |
Oc1ncc(Cl)cc1Cl.Cl.Cl |
5:C 6:O 1.17:C 23:Cl 1.19:C 22:Cl 1 |
| 212 |
229 |
9 |
CNCc1ccccc1 |
CNCc1ccccc1 |
CCc1nn(C)cc1Cl.O.CC(C)C |
5:C 4:C 1.5:C 6:O 2.12:C 15:C 1 |
C.CC.O.C |
1:C 0:C 1.2:N 3:C 1.5:C 6:O 2.11:C 12:C 1 |
| 216 |
223 |
9 |
c1ccc(-n2cncn2)cc1 |
c1ccc(-n2cncn2)cc1 |
CCOP(O)(=S)OCC |
9:C 8:O 1 |
CCOC(=O)C(C)Cl.Cl.F.O.C.FCF |
19:C 20:C 1.18:N 22:C 1.16:C 17:O 2.7:C 6:C 1.12:C 13:Cl 1.10:C 14:F 1 |
| 217 |
492 |
10 |
C=Nc1ccccc1 |
C=Nc1ccccc1 |
CCCOC.FC(F)F.Cl.c1cncn1 |
5:C 4:C 1.5:C 18:N 1.10:C 17:Cl 1.12:C 13:C 1 |
CCc1cccc(NC)c1.cccc.N |
10:C 8:N 1.10:C 22:N 1.16:C 17:C 12.21:C 20:C 12 |
| 218 |
225 |
10 |
NC(=O)N[SH](=O)=O |
NC(=O)N[SH](=O)=O |
CNS(C)(=O)=O.COc1cc(OC)ncn1 |
6:S 1:N 1.12:N 13:C 1 |
COc1ncnc(C)n1.Clc1ccccc1 |
8:S 11:C 1.4:N 3:C 1 |
| 221 |
239 |
7 |
O=CNc1ccccc1 |
O=CNc1ccccc1 |
Clc1ccccc1.Clc1ccccn1 |
14:C 16:C 1.4:C 6:C 1 |
CNOC.Cl.Cl |
2:C 1:N 1.8:C 12:Cl 1.9:C 11:Cl 1 |
| 223 |
272 |
8 |
Cc1nn(-c2ccc(Cl)cc2)c(=O)n1C(F)F |
Cc1nn(-c2ccc(Cl)cc2)c(=O)n1C(F)F |
CCOC(=O)C(C)Cl.F |
7:C 6:C 1.10:C 14:F 1 |
Cl.CS(N)(=O)=O |
6:C 12:N 1.9:C 10:Cl 1 |
| 224 |
538 |
8 |
c1ccnnc1 |
c1ccnnc1 |
c1ccccc1.O.N.Cl |
6:N 3:C 1.7:C 8:O 2.9:C 14:Cl 1.10:C 13:N 1 |
C1CC2CNCC1N2.Cl |
11:C 12:Cl 1.8:C 4:N 1 |
| 226 |
229 |
13 |
c1ccccc1 |
c1ccccc1 |
Clc1ccccc1-c1nncnn1.Cl |
3:C 19:Cl 1.4:C 6:C 1 |
CCN(C=O)CC.C |
7:C 5:C 1.11:C 12:C 1 |
| 231 |
683 |
7 |
c1ccc(C2CNCO2)cc1 |
c1ccc(-c2cnco2)cc1 |
C.Oc1ccccc1.O.O.Nc1ccccc1 |
15:C 16:O 2.1:C 0:C 1.5:C 8:O 1.18:C 19:O 2.17:N 21:N 1 |
c1ccccc1.CCC(=O)O |
6:C 3:C 1.15:C 16:C 1 |
| 232 |
245 |
10 |
NC(=O)N[SH](=O)=O |
NC(=O)N[SH](=O)=O |
COc1cc(OC)ncn1.FC(F)(F)c1cccnc1 |
8:N 6:C 1.12:S 15:C 1 |
COc1ncnc(C)n1.COC(=O)c1ccccc1 |
4:N 3:C 1.8:S 11:C 1 |
| 233 |
299 |
8 |
CNC(=O)Nc1ccc(Oc2ccccc2)cc1 |
CNC(=O)Nc1ccc(Oc2ccccc2)cc1 |
Fc1cccc(F)c1.O.F.Cl.FC(F)F |
7:C 3:C 1.7:C 8:O 2.18:C 19:F 1.24:C 28:C 1.26:C 27:Cl 1 |
C.Cl |
1:N 2:C 1.16:C 19:Cl 1 |
| 235 |
344 |
7 |
CN1CCSC1 |
CN1CCSC1 |
C.Clc1ccccc1.O.O.NC1CCCCC1 |
14:C 15:O 2.14:C 16:N 1.1:C 0:C 1.2:C 3:C 1.11:C 12:O 2 |
Clc1ccccn1.N#CN |
7:C 6:C 1.12:C 13:N 2 |
| 237 |
246 |
11 |
NC=O |
NC=O |
CCC(C)(CC)c1ccon1.COc1cccc(OC)c1 |
10:C 12:C 1.9:N 8:C 1 |
C=C(C)OP(=O)(OC)OC.C |
3:C 2:C 1.5:N 6:C 1 |
| 241 |
249 |
15 |
CC(=N)c1ccccc1 |
CC(=N)c1ccccc1 |
FC(F)F.NC(=O)Nc1ccc(OC(F)(F)F)cc1.N#Cc1ccccc1 |
11:N 12:N 1.27:C 28:C 1.4:C 6:C 1 |
CCOP(O)(=S)OCC.N |
9:N 8:O 1.11:C 12:N 3 |
| 244 |
877 |
8 |
c1cnncn1 |
c1cnncn1 |
CC(C)C.O.CS.N |
4:C 1:C 1.5:C 6:O 2.7:N 13:N 1.8:C 11:S 1 |
Clc1ccccc1Cl.N.N |
8:C 2:C 1.9:C 10:N 1.12:C 13:N 1 |
| 249 |
322 |
8 |
CC=NO |
CC=NO |
CCO[PH](=S)OCC.N.c1ccccc1 |
11:C 12:N 3.10:C 13:C 1.8:O 3:P 1 |
C.C.CNC=O.CS |
1:C 0:C 1.1:C 2:C 1.1:C 10:S 1.5:O 6:C 1 |
| 251 |
260 |
11 |
CCOc1ccc(O)cc1 |
CCOc1ccc(O)cc1 |
CC(C)=NOCCO.O.C.Clc1ccc2nccnc2c1 |
7:C 6:O 1.7:C 8:O 2.9:C 10:C 1.18:O 19:C 1 |
CCOC(N)=O.c1ccccc1 |
6:C 5:N 1.15:O 16:C 1 |
| 252 |
376 |
7 |
CSC=O |
CSC=O |
CCCNCCC.c1ccccc1 |
7:C 3:N 1.10:C 11:C 1 |
C.C[N+](C)(C)C |
1:C 0:C 1.4:C 5:C 1 |
| 254 |
331 |
10 |
NA |
NA |
C=CCN.O.Ccc(C)sc[Si](C)(C)C |
4:C 3:N 1.4:C 5:O 2.6:C 7:C 12.6:C 12:C 12 |
ccc(Cl)nc.O=[N+]([O-])NC1=NCCN1 |
7:C 8:N 1.6:C 5:C 12.6:C 0:C 12 |
| 255 |
390 |
9 |
NC(=O)N[SH](=O)=O |
NC(=O)N[SH](=O)=O |
COc1ncnc(C)n1.COC(=O)c1cccs1 |
8:S 11:C 1.4:N 3:C 1 |
CC(=O)c1ccccc1.C1CCCCC1 |
9:S 6:C 1.15:N 16:C 1 |
| 260 |
268 |
7 |
CCOc1ccccc1 |
CCOc1ccccc1 |
CCOC(N)=O.Oc1ccccc1 |
6:C 5:N 1.12:C 15:O 1 |
C.CNC(=O)O |
1:C 2:C 1.9:C 10:O 1 |
| 262 |
406 |
8 |
O=C1C2=C(CCCC2)C(=O)N1c1ccccc1 |
O=C1c2ccccc2C(=O)N1c1ccccc1 |
C#CCNC(=O)CO.F |
4:C 3:N 1.9:C 10:O 1.7:C 14:F 1 |
Cl.N |
12:C 16:N 1.14:C 15:Cl 1 |
| 267 |
445 |
7 |
CN1Cc2ccccc2C1 |
Cn1ccc2ccccc21 |
COP(=S)(S)OC.O.O |
7:C 6:S 1.9:C 10:O 2.17:C 18:O 2 |
C.CC(=O)O.Clc1ccccc1.CO |
14:C 15:C 1.9:C 22:O 1.2:C 3:C 1.1:C 0:C 1 |
| 270 |
272 |
18 |
c1ccccc1 |
c1ccccc1 |
C.C.C.CC(C)(C)CC(=O)OC1=CC(=O)OC12CCCC2 |
1:C 0:C 1.3:C 4:C 1.5:C 9:C 1.6:C 7:C 1 |
Cc1nnc(=O)n1C(F)F.Cl.Cl.CS(N)(=O)=O |
4:C 3:N 1.6:C 12:N 1.7:C 11:Cl 1.9:C 10:Cl 1 |
| 271 |
679 |
10 |
O=C1NCC=C1c1ccccc1 |
O=C1NCC=C1c1ccccc1 |
CCOC(=O)O.C.C.CCC(CC)OC |
6:C 5:O 1.10:C 11:C 1.14:C 15:C 1.19:C 20:C 1.19:C 24:C 1 |
Cn1ccc2ccccc21.Cl.Cl.O |
10:C 3:C 1.15:C 19:Cl 1.17:C 18:Cl 1.23:C 24:O 2 |
| 272 |
276 |
10 |
c1ccccc1 |
c1ccccc1 |
Cc1nnc(=O)n1C(F)F.Cl.Cl.CS(N)(=O)=O |
4:C 3:N 1.6:C 12:N 1.7:C 11:Cl 1.9:C 10:Cl 1 |
C.C.C.CNC(=O)O |
1:C 0:C 1.3:C 4:C 1.5:C 6:C 1.7:C 9:O 1 |
| 279 |
289 |
7 |
Nc1ccccc1 |
Nc1ccccc1 |
CC(C)OC(N)=O.CO.c1ccccc1 |
7:N 6:N 1.10:C 16:C 1.13:C 14:O 1 |
CN(C)C=O.FC(F)F |
5:N 3:C 1.10:C 12:C 1 |
| 281 |
908 |
12 |
NC(=O)C1CCNN1 |
NC(=O)C1CCNN1 |
CNC(=O)c1cc(C)cc(Cl)c1.Br.Clc1cccnc1 |
7:N 6:C 1.12:C 13:Br 1.15:N 16:C 1 |
CN1C2CCCC1CC2.cccc.C |
9:N 7:C 1.13:C 14:C 12.18:C 17:C 12.19:N 20:C 1 |
| 282 |
689 |
7 |
CN |
CN |
CC(C)(C=O)CO.Clc1ccccc1 |
6:C 7:C 1.5:N 4:O 1.5:N 14:C 1 |
C#CC[N+](C)(C)C.CCCC=O |
7:C 6:C 1.8:N 9:C 1.8:N 12:C 1 |
| 287 |
289 |
7 |
c1ccccc1 |
c1ccccc1 |
CCO.CC=CC(C)(C)N |
3:C 2:O 1.6:C 14:N 1.7:C 9:C 1 |
CN(C)C(N)=O.FC(F)F |
6:C 5:N 1.10:C 12:C 1 |
| 288 |
372 |
10 |
N[SH](=O)=O |
N[SH](=O)=O |
CC1=CCN2NC=NC2=N1.Fc1cccc(F)c1 |
10:S 8:C 1.13:N 14:C 1 |
CC(=O)Nc1nncs1 |
9:S 7:C 1 |
| 290 |
296 |
15 |
CON=Cc1ccccc1O |
CON=Cc1ccccc1O |
Fc1cncnc1Oc1ccccc1Cl.C1=NOCCO1 |
3:C 26:C 1.10:O 11:C 1 |
C.C.Cl.CO.O=C(O)c1ccccc1 |
1:C 0:C 1.4:C 16:O 1.6:C 14:O 1.9:C 13:Cl 1.11:O 12:C 1 |
| 293 |
355 |
11 |
CN[SH](=O)=O |
CN[SH](=O)=O |
COC(=O)C1=C(Cl)NN(C)C1.O.COc1cc(OC)nc(N)n1 |
15:C 16:O 2.15:C 17:N 1.11:S 2:C 1 |
CCCN.Clc1cccc2ccccc12 |
2:C 1:C 1.4:S 7:C 1 |
| 297 |
560 |
10 |
O=Cc1c(O)cccc1O |
O=Cc1c(O)cccc1O |
COc1cc(OC)ncn1.O.COc1cc(OC)ncn1 |
8:O 6:C 1.15:C 17:O 1.18:O 19:C 1 |
CC.CCN1CCC(CN)C1.C.Cl |
2:C 1:C 1.4:C 22:Cl 1.9:C 11:N 1.20:O 21:C 1 |
| 306 |
317 |
11 |
CCC |
CCC |
CC1(C)CNC(=NN)NC1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C(F)(F)F)cc1 |
9:C 10:C 2.8:C 7:N 2.21:C 22:C 2 |
C.CNC(=O)N(C)c1nncs1 |
1:C 3:C 1.1:C 4:C 1 |
| 312 |
322 |
8 |
C=N |
C=N |
CC1=NNC(=O)NC1.c1ccncc1 |
9:C 10:C 1.8:N 6:N 1 |
CSC(C)C.CNC(=O)O |
3:C 1:C 1.4:N 5:O 1 |
| 313 |
318 |
7 |
O=CNc1ccccc1 |
O=CNc1ccccc1 |
CC1=CCCCO1 |
7:C 2:C 1 |
Nc1cnns1 |
7:C 9:N 1 |
| 321 |
346 |
7 |
CNSNC(=O)ON=C(C)SC |
CNSNC(=O)ON=C(C)SC |
CCOC(C)=O.Cc1ccccc1.C |
16:N 17:C 1.7:N 8:C 1.6:C 5:C 1 |
O.CSC(C)=NO |
9:C 10:O 2.9:C 11:O 1 |
| 324 |
326 |
7 |
O=CNc1ccccc1 |
O=CNc1ccccc1 |
CC1=CSCCO1 |
3:C 2:C 1 |
CNC.Cl.Cl |
3:C 1:N 1.9:C 13:Cl 1.10:C 12:Cl 1 |
| 327 |
359 |
7 |
C1=NC(c2ccccc2)CN1 |
C1=NC(c2ccccc2)CN1 |
C.O.CS.Nc1ccccc1 |
1:C 0:C 1.8:C 9:O 2.10:N 15:N 1.11:C 13:S 1 |
CCS.Br |
2:C 14:Br 1.8:N 9:C 1.12:C 11:S 1 |
| 328 |
367 |
10 |
OCCc1ccccc1 |
OCCc1ccccc1 |
CC(C)C.c1ccc2ncncc2c1 |
12:O 13:C 1.4:C 1:C 1 |
C[N+]1(C)C2CCCC1CC2.O.CO |
10:O 8:C 1.11:C 12:O 2.13:C 14:C 1 |
| 331 |
359 |
8 |
C1=NCCN1 |
C1=NCCN1 |
Cc1ccc(Cl)nc1.N[N+](=O)[O-] |
8:N 7:C 1.12:C 13:N 1 |
Brc1ccccc1.CCS |
6:C 5:C 1.8:N 9:C 1.12:C 11:S 1 |
| 337 |
353 |
10 |
OCc1ccccc1 |
OCc1ccccc1 |
COC=CC(=O)OC.FC(F)(F)c1ccccn1 |
4:C 3:C 1.11:O 12:C 1 |
Nc1ccccc1.O |
7:C 6:N 1.13:C 14:O 2 |
| 339 |
353 |
12 |
Nc1ccccc1CO |
Nc1ccccc1CO |
COC=O.Clc1ccc(-n2cccn2)cc1.CO |
4:N 2:C 1.4:N 25:O 1.12:O 13:C 1 |
c1ccccc1.O |
6:N 3:C 1.13:C 14:O 2 |
| 340 |
478 |
12 |
CS |
CS |
CC(C)(C)c1ccccc1.CC(C)(C)n1nccc(Cl)c1=O |
10:C 7:C 1.11:S 12:C 1 |
Cc1cnc[nH]1.CCNC(=NC)NC#N |
3:C 2:C 1.4:S 5:C 1 |
| 341 |
393 |
7 |
CC(O)COc1ccccc1 |
CC(O)COc1ccccc1 |
Oc1ccccc1.c1ccncc1 |
7:C 10:O 1.17:O 18:C 1 |
CC(C)N.CC(N)=O |
4:C 3:N 1.11:C 14:C 1 |
| 344 |
689 |
7 |
CN |
CN |
Clc1ccccn1.CCSC=NC#N |
7:C 6:C 1.8:N 9:C 1.8:N 12:C 1 |
C#CC[N+](C)(C)C.CCCC=O |
7:C 6:C 1.8:N 9:C 1.8:N 12:C 1 |
| 345 |
348 |
11 |
NA |
NA |
CN1COCNC1=N[N+](=O)[O-].cnc(s)Cl |
6:C 5:N 1.7:C 8:C 12.7:C 12:S 12 |
CC(N)C(=O)O.ccc(O)cc |
2:C 1:C 1.3:C 4:C 12.3:C 8:C 12 |
| 346 |
347 |
10 |
CC=NOC(N)=O |
CC=NOC(N)=O |
CSC(C)=NOC(=O)NS.CS |
1:C 17:S 1.6:N 7:S 1 |
C.C.C.C.CSC |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.4:C 11:C 1.9:N 10:C 1 |
| 352 |
415 |
7 |
CCNC(C)C=O |
CCNC(C)C=O |
CCCCC.CC(=O)NO.O.C.C.OCC1CCCN1 |
15:C 16:C 1.15:C 17:C 1.18:C 20:N 1.11:C 12:O 2.5:C 4:C 1.5:C 6:C 1 |
Clc1ccccc1.C.C |
2:C 4:C 1.12:C 14:C 1.12:C 15:C 1 |
| 360 |
366 |
10 |
CCCOCc1ccccc1 |
CCCOCc1ccccc1 |
CCCCCN(CC)CC.O.CO.CO.CO |
10:C 9:C 1.14:C 15:O 2.18:C 26:O 1.19:C 24:O 1.20:C 22:O 1 |
CC(N)=O.c1ccc2[nH]ccc2c1.O.FC(F)F.FC(F)F |
5:C 6:C 1.4:C 3:N 1.15:C 16:O 2.21:C 29:C 1.23:C 25:C 1 |
| 362 |
376 |
10 |
CCSCC |
CCSCC |
[N-]=[N+]=Nc1ccccc1.O.O=CNCC(=O)O.NC(=O)CCC(N)C(=O)O |
6:C 5:C 1.6:C 7:O 2.11:C 12:C 1.11:C 19:N 1 |
O.C[N+](C)C |
1:C 2:O 2.5:C 6:N 1 |
| 364 |
367 |
11 |
CCC |
CCC |
CC1=CC(=O)C(C)=C(C)C1=O.CC#CCCCC#CCO |
11:C 6:C 1.13:C 14:C 1 |
C[N+]1(C)C2CCC1CC(O)C2.O.O.c1ccccc1 |
11:C 10:O 1.11:C 12:O 2.13:C 16:C 1.14:C 15:O 1 |
| 365 |
371 |
10 |
c1ncc2[nH]cnc2n1 |
c1nc2c[nH]cnc-2n1 |
Cn1cnc([N+](=O)[O-])c1S |
7:C 6:S 1 |
COCCO.N.O |
4:N 3:C 1.10:C 11:N 1.13:C 14:O 2 |
| 366 |
882 |
9 |
CCCOCc1ccccc1 |
CCCOCc1ccccc1 |
CC(N)=O.c1ccc2[nH]ccc2c1.O.FC(F)F.FC(F)F |
4:C 3:N 1.5:C 6:C 1.15:C 16:O 2.21:C 29:C 1.23:C 25:C 1 |
c1c[nH]cn1.F.Fc1ccccc1 |
1:C 2:C 1.9:C 17:C 1.13:C 16:F 1 |
| 369 |
374 |
8 |
OCC1OCCC1O |
OCC1OCCC1O |
Nc1ncnc(=O)n1.O |
3:C 14:O 1.4:C 5:N 1 |
CC(C)(O)O.CO.CCCN(C)C |
7:C 8:C 1.4:C 3:O 1.12:C 13:O 1.14:O 15:C 1 |
| 373 |
413 |
13 |
OC1CCCC1 |
OC1CCCC1 |
CC=CCCCC(=O)O.C=CC(O)C1Cc2ccccc2C1.F |
4:C 5:C 1.3:C 2:C 1.18:C 22:F 1 |
C=CCCCC(C)OC(=O)C=CC.O |
7:C 6:C 1.11:C 12:C 1.11:C 18:O 1 |
| 374 |
456 |
7 |
CCC1CCCO1 |
CCC1C=CCO1 |
CC(C)(O)O.O.O.CN(C)CCCO |
4:C 3:O 1.5:C 14:O 1.12:C 13:O 1.7:C 10:O 1.8:C 9:O 1 |
CN(C)C.Fc1ccccc1.ccc(c)C#N |
19:C 18:C 12.14:C 15:C 12.6:C 7:C 1.4:C 3:C 1 |
| 375 |
380 |
10 |
Cc1ccccc1 |
Cc1ccccc1 |
O=C(O)C1=CCC=CC1=O.O=C(O)c1ccccc1O.O=CO.O |
2:C 30:O 1.3:C 27:C 1.6:C 7:C 2.6:C 17:C 1 |
N.N.N |
2:C 9:N 1.6:C 7:N 2.6:C 8:N 1 |
| 382 |
547 |
14 |
CCC=CCC=CCCCCC |
CCC=CCC=CCCCCC |
CCC=CCCCC(=O)NCC(=O)O |
11:C 12:C 2 |
CCCCCC.C.C.CC(=O)O |
6:C 5:C 1.13:C 14:C 1.13:C 15:C 1.19:C 20:C 1 |
| 401 |
412 |
10 |
CCC=O |
CCC=O |
CC(C)(C)c1cc(=O)[nH]o1.[O-].[NH3+] |
6:C 5:C 1.7:C 11:N 1.8:C 10:O 1 |
Clc1ccccc1.O.CN |
6:C 5:C 1.6:C 11:C 1.8:C 10:O 1 |
| 403 |
693 |
7 |
CNc1ncnc2c1ncn2C1OC(C)C(O)C1O |
CNc1ncnc2c1ncn2C1OC(C)C(O)C1O |
CN.O.Nc1ccccc1 |
14:C 15:C 1.2:C 1:N 1.2:C 3:O 2 |
C.Cc1ccccc1.O |
1:C 0:C 1.1:C 2:C 1.23:C 24:O 1 |
| 407 |
480 |
13 |
Nc1ccnc2ccccc12 |
Nc1ccnc2ccccc12 |
COc1cccc(NS(C)(=O)=O)c1.cccc |
8:N 7:C 1.10:C 11:C 12.15:C 14:C 12 |
CCCCCN(CC)CC.Cl |
10:N 8:C 1.17:C 21:Cl 1 |
| 413 |
463 |
13 |
C1CCCC1 |
C1CCCC1 |
C=CCCCC(C)OC(=O)C=CC.O.O |
7:C 6:C 1.9:C 19:O 1.11:C 12:C 1.11:C 18:O 1 |
Nc1ncnc2ncnc12 |
3:C 5:N 1 |
| 414 |
440 |
13 |
CCCCN1CCNCC1 |
CCCCN1CCNCC1 |
COc1ccccc1.NC(=O)c1ccc2ccccc2c1 |
15:C 16:N 1.8:N 7:C 1 |
O=C1CC2(CCCC2)CC(=O)N1.c1cncnc1 |
9:C 8:N 1.16:N 19:C 1 |
| 416 |
890 |
7 |
c1ccc2c(c1)Cc1ccccc1S2 |
c1ccc2c(c1)CCc1sccc1C2 |
CCCN(C)C.Cl |
6:C 5:C 2.16:C 20:Cl 1 |
CN1CCCCC1.O |
5:C 4:C 2.13:C 14:O 2 |
| 417 |
463 |
7 |
c1c[nH]cn1 |
C1CNCN1 |
Fc1ccccc1.c1ccncc1.Oc1ccccc1 |
15:C 16:C 1.6:C 5:C 1.7:C 8:C 1 |
C1CCCC1.ncncN |
5:N 3:C 1.8:C 9:C 12.14:C 13:N 12 |
| 419 |
463 |
8 |
c1ncc2nc[nH]c2n1 |
C1NCC2NCNC2N1 |
OCc1ccccc1.N |
15:C 16:N 1.8:C 7:O 1 |
C1CCCC1.N |
5:N 3:C 1.9:C 10:N 1 |
| 428 |
805 |
7 |
NCC=Cc1cccc(O)c1 |
NCC=Cc1cccc(O)c1 |
C.Fc1ccccc1.NC=O.O |
1:C 0:C 1.18:N 19:C 1.18:N 22:O 1.10:O 11:C 1 |
C#N.S.O |
2:C 14:O 1.7:C 8:C 1.10:C 11:S 2 |
| 431 |
473 |
12 |
CCN1CCN(c2ccccc2)CC1 |
CCN1CCN(c2ccccc2)CC1 |
CO.O=C1CC2(CCCC2)CC(=O)N1 |
15:C 16:N 1.2:C 1:O 1 |
COc1cccc(C(N)=O)c1.Cl |
11:C 10:N 1.22:C 25:Cl 1 |
| 432 |
519 |
7 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
CN1CCCCC1.O |
13:C 16:O 1.7:C 4:C 1 |
NC=O.CCN |
5:C 6:C 1.9:C 10:C 1 |
| 433 |
442 |
7 |
O=[SH](=O)c1ccccc1 |
O=[SH](=O)c1ccccc1 |
ccccCl.C1CNCCNC1 |
8:S 11:N 1.3:C 18:C 12.2:C 1:C 12 |
CCCNC(N)=O.Cl |
7:S 6:N 1.13:C 16:Cl 1 |
| 434 |
704 |
7 |
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N |
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N |
Cc1ccccc1 |
7:N 6:C 1 |
c1ccccc1 |
6:N 3:C 1 |
| 436 |
439 |
11 |
CCCCO |
CCCCO |
c1nnnn1C1CCCCC1.O=C1CCc2ccccc2N1 |
8:C 7:C 1.12:O 13:C 1 |
CCCC[SH](=N)=O.O.N |
7:C 4:S 1.9:C 13:N 1.10:C 11:O 2 |
| 439 |
443 |
7 |
CCCN |
CCCN |
CCCC[SH](=N)=O.O=CO |
7:C 4:S 1.9:C 10:C 1 |
C.C.Brc1ccccc1.c1ccncc1 |
5:C 6:C 1.5:C 13:C 1.1:N 0:C 1.1:N 2:C 1 |
| 440 |
476 |
12 |
CCCC |
CCCC |
O=C1CC2(CCCC2)CC(=O)N1.c1cnc(N2CCNCC2)nc1 |
9:C 8:N 1.12:C 13:N 1 |
c1ccccc1.O.Cl.NC(=O)OCc1ccccc1 |
6:C 3:C 1.7:C 12:N 1.8:C 9:O 2.10:C 11:Cl 1 |
| 441 |
505 |
10 |
CNCCOc1c(OC)cccc1OC |
CNCCOc1c(OC)cccc1OC |
c1ccc2c(c1)OCCS2 |
12:C 13:C 1 |
c1ccc2c(c1)OCCO2 |
12:C 13:C 1 |
| 444 |
472 |
7 |
CCN |
CCN |
O=[PH]1NCCCO1.Cl.CCCl |
7:C 8:Cl 1.5:N 3:P 1.5:N 9:C 1 |
Clc1ccccc1.O=CO |
6:C 5:C 1.7:C 8:C 1 |
| 448 |
484 |
7 |
C1=Cc2ccccc2Cc2ccccc21 |
C1=Cc2ccccc2Cc2ccccc21 |
CN1CCCCC1 |
5:C 4:C 2 |
CCCN(C)C |
6:C 5:C 2 |
| 461 |
1014 |
8 |
O=C(O)C=Cc1ccc(O)c(O)c1 |
O=C(O)C=Cc1ccc(O)c(O)c1 |
CCc1ccccc1 |
8:O 7:C 1 |
C |
1:O 0:C 1 |
| 465 |
466 |
16 |
Clc1ccccc1 |
Clc1ccccc1 |
CN1CCN(C(=N)c2ccccc2N)CC1 |
9:C 8:N 1.14:C 15:N 1 |
C[N+](C)(C)CC#CCOC(N)=O |
12:C 11:N 1 |
| 466 |
842 |
8 |
COC=O |
COC=O |
C#CC[N+](C)(C)C.Nc1cccc(Cl)c1 |
9:C 11:N 1.7:C 6:C 1 |
CN1CC=CCC1 |
7:C 5:C 1 |
| 468 |
475 |
7 |
CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
CC(=O)O.CCC(N)C(=O)O |
4:C 3:O 1.20:C 21:C 1 |
C1=CCC=CC1.N |
16:C 17:C 1.16:C 23:N 1 |
| 469 |
710 |
12 |
OCC1CCNCC1 |
OCc1ccncc1 |
Cn1cc(C=O)c2ccccc21.CCNS(C)(=O)=O |
17:N 20:C 1.12:O 10:C 1 |
C=CC1CN2CCC1CC2.ccc(c)OC |
10:C 9:C 1.15:C 16:C 12.20:C 19:C 12 |
| 470 |
532 |
7 |
Cn1ccnc1 |
Cn1ccnc1 |
cccc.CN1CCCC1.Clc1ccccc1 |
15:C 16:C 1.7:C 8:C 1.4:C 5:C 12.3:C 2:C 12 |
Cn(c=O)c([nH])=O |
4:C 12:N 12.5:C 6:C 12 |
| 474 |
516 |
10 |
CCCOc1ccccc1 |
CCCOc1ccccc1 |
CN(C=O)C1CCCCC1.ccc([nH])=O |
10:C 8:C 1.17:C 23:N 12.18:C 19:C 12 |
CC(C)N.cc[nH].O |
4:C 3:N 1.5:C 17:O 1.12:C 16:N 12.13:C 14:C 12 |
| 476 |
478 |
8 |
CCNC |
CCNC |
c1ccccc1.O=CCCl.O.OCc1ccccc1 |
6:C 3:C 1.7:C 8:C 1.13:C 14:O 2.13:C 15:O 1 |
Cc1[nH]cnc1CS.CN.N#CN |
5:C 4:S 1.8:C 9:N 2.8:C 11:N 1 |
| 477 |
482 |
12 |
c1ccccc1 |
c1ccccc1 |
C=Cc1ccccc1NC(N)=O |
3:C 14:N 1.4:C 6:C 1 |
CCN(C)CCCl.Br |
7:C 6:C 1.12:C 13:Br 1 |
| 478 |
648 |
7 |
CNCCS |
CNCCS |
Cc1nc[nH]c1C.CN.N#CN |
4:S 3:C 1.8:C 9:N 2.8:C 11:N 1 |
CCC(N)C(=O)O.O.N=O.O=CNCC(=O)O |
7:S 8:N 1.5:C 10:C 1.2:C 1:C 1.2:C 3:O 2 |
| 480 |
722 |
8 |
CNc1ccncc1 |
CNc1ccncc1 |
CCCN(CC)CC.C.ccc(c)Cl |
8:C 7:C 1.8:C 9:C 1.15:C 16:C 12.20:C 19:C 12 |
CC(N)C(C)(C)C.N#CN |
7:C 6:N 1.7:C 8:N 2 |
| 483 |
914 |
7 |
CC1CC=CC2C1CCC1C(C)CCC21 |
CC12CCCC1C1(C)CC=CCC1CC2 |
C.O.CC(=O)C1CC1.C.Cl.CC(=O)O |
1:C 0:C 1.1:C 2:O 2.3:C 25:O 1.9:C 24:Cl 1.10:C 11:C 2.17:C 16:C 1.22:C 23:C 1 |
C=CC(=O)C(C)C.C.O.O.O.c1ccoc1 |
7:C 6:C 1.7:C 8:C 1.23:C 1:C 1.22:C 24:O 1.20:C 21:O 2.17:C 25:O 1.16:C 25:O 1.14:C 26:C 1 |
| 484 |
943 |
14 |
C=C |
C=C |
CCN(C)C.C(=Cc1ccccc1)c1ccccc1 |
5:C 4:C 1.6:C 7:C 1.6:C 20:C 1 |
CC1OC1(C)CCC1CCC1(C)C |
1:C 2:C 1.1:C 9:C 1 |
| 490 |
642 |
8 |
C1=Cc2ccccc2CCC1 |
C1=CCc2ccccc2CC1 |
CC(N)=O.ccc(OC)c(c)=O.CO.CO.CO |
9:C 27:O 1.10:C 25:O 1.11:C 23:O 1.13:C 14:C 12.20:C 19:C 12.4:C 3:N 1 |
C.cccc.N |
1:C 0:C 1.1:C 16:N 1.9:C 16:N 1.10:C 11:C 12.15:C 14:C 12 |
| 492 |
510 |
10 |
N=C(N)Nc1ccccc1 |
N=C(N)Nc1ccccc1 |
CC.C.c1ccc2ccccc2c1 |
2:C 1:C 1.8:N 9:C 1.11:N 12:C 1 |
N=CN.Cl |
2:C 13:Cl 1.9:N 10:C 1 |
| 493 |
517 |
11 |
CC |
CC |
CCN(CC)CCOCCO.O.CCCC.c1ccccc1 |
11:C 10:O 1.11:C 12:O 2.13:C 14:C 1.13:C 18:C 1.13:C 17:C 1 |
C.CCC=[NH+][O-] |
1:C 2:C 1.1:C 3:C 1.1:C 6:N 1 |
| 495 |
713 |
16 |
C1CCOCC1 |
C1=COC=CC1 |
C.CCCC(C)C(O)C(C)C(=O)c1ccc[nH]1.CNc1ccc2oc(C)nc2c1C(=O)O |
1:C 0:C 1.22:C 23:C 1.4:C 5:C 1.4:C 20:O 1 |
CC(C)[N+](C)(CCOC=O)C(C)C.cccc.cccc |
10:C 8:C 1.11:C 12:C 12.16:C 15:C 12.18:C 19:C 12.23:C 22:C 12 |
| 497 |
538 |
7 |
C1CNCCN1 |
C1CNCCN1 |
CCCP(=O)(O)O.O=CO |
2:N 1:C 1.6:C 8:C 1 |
CC.Clc1cccnn1 |
4:N 8:C 1.2:C 1:C 1.6:C 0:C 1 |
| 498 |
588 |
13 |
NC1NCC2NCNC2N1 |
Nc1nc2ncnc-2c[nH]1 |
CCNC(=O)C1OCC(O)C1O.N.CCc1ccc(CCC(=O)O)cc1 |
9:N 8:C 1.13:C 14:N 1.17:N 18:C 1 |
COC(CO)CO.O |
6:N 5:C 1.15:C 16:O 2 |
| 499 |
522 |
8 |
c1cncnc1 |
c1cncnc1 |
nc(n)-c1ccco1.ccc(c)Cl.N |
11:C 10:C 12.6:C 7:C 12.5:C 4:N 12.15:N 16:N 12.13:C 14:N 1 |
OCC1CCCO1.N.O |
3:N 2:C 1.6:C 7:N 1.9:C 10:O 2 |
| 500 |
501 |
21 |
c1ccccc1 |
c1ccccc1 |
CC(=O)OC1CSc2ccccc2N(CCN(C)C)C1=O.CO |
6:C 5:C 1.9:C 12:O 1 |
O=C1NC([O-])=NC1c1ccccc1 |
3:C 6:C 1 |
| 503 |
512 |
7 |
c1ccc2nccnc2c1 |
C1=CNc2ccccc2N1 |
CN1CCNCC1.ccc.FC(F)F |
16:C 20:C 1.7:C 4:N 1.8:C 9:C 12.12:N 11:C 12 |
O=[NH+][O-].O=[NH+][O-].O.O |
4:C 9:N 1.5:C 6:N 1.13:C 14:O 2.15:C 16:O 2 |
| 505 |
509 |
11 |
NCCO |
NCCO |
COc1cccc(OC)c1.CC1COc2ccccc2O1 |
11:N 12:C 1.8:O 7:C 1 |
C1CCCCCCC1 |
8:C 4:C 1 |
| 508 |
580 |
7 |
CCN1CCN(Cc2ccccc2)CC1 |
CCN1CCN(Cc2ccccc2)CC1 |
C.O.O |
1:C 0:C 1.2:C 3:O 2.10:C 11:O 2 |
Cc1ccccc1.F.Fc1ccccc1 |
7:C 6:C 2.15:C 23:C 1.19:C 22:F 1 |
| 513 |
522 |
16 |
C |
C |
O=c1[nH]c2ccccc2n1C1C=CNCC1.CCC(=O)c1ccc(F)cc1 |
14:C 13:N 1.14:C 15:C 1 |
Nc1ccn(C2CCCO2)c(=O)n1.O |
13:C 12:C 1.13:C 14:O 1 |
| 514 |
517 |
9 |
NA |
CC |
OCCN1CCCCC1.O.c[nH]c1ccccc1 |
9:C 8:O 1.9:C 10:O 2.11:C 12:C 12.11:C 19:C 12 |
C.CCC=[NH+][O-] |
1:C 2:C 1.1:C 3:C 1.1:C 6:N 1 |
| 524 |
528 |
11 |
CCNCC(O)COc1ccccc1 |
CCNCC(O)COc1ccccc1 |
Cn1cnc(C(F)(F)F)c1.NC(=O)c1cc(O)ccc1O |
22:C 23:O 1.10:C 9:C 1 |
C.C.[nH]c([nH])=O |
1:C 2:C 1.1:C 3:C 1.13:C 18:N 12.14:C 15:N 12 |
| 526 |
540 |
7 |
c1ccccc1 |
c1ccccc1 |
[I+]c1ccccc1 |
3:C 11:I 1.4:C 5:C 1 |
CC(N)C(=O)O.O.O |
2:C 13:O 1.3:C 12:O 1.5:C 6:C 1 |
| 527 |
748 |
12 |
CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
O=C1NC(=S)N=C2C=CC=CC12 |
8:C 7:N 1 |
Cc1cc(=O)n2ccsc2n1 |
3:C 2:C 1 |
| 529 |
542 |
10 |
CN1CCCc2cc(O)ccc2C1 |
CN1CCc2ccc(O)cc2CC1 |
S.NCCc1ccc(Cl)cc1.O |
11:C 12:S 2.11:C 13:N 1.5:C 23:O 1 |
c1ccccc1.Cl |
6:C 19:Cl 1.10:C 12:C 1 |
| 536 |
588 |
15 |
CCOC |
CCOC |
c1ccc(CCCN2CCNCC2)cc1.Fc1ccccc1.Fc1ccccc1 |
15:C 12:N 1.18:C 19:C 1.18:C 26:C 1 |
CO.Nc1nc2ncnc2c(=O)[nH]1.O |
0:C 17:O 1.1:C 2:C 1.5:C 6:N 1 |
| 538 |
542 |
7 |
C1CCCNCC1 |
C1=CCCNCC1 |
N.Clc1cccnn1 |
2:C 7:N 1.4:N 8:C 1.6:C 7:N 1 |
C.cc(O)c(c)Cl.c1ccccc1 |
4:C 5:C 12.9:C 8:C 12.10:C 12:C 1.1:N 0:C 1 |
| 539 |
600 |
7 |
CCNCCc1c[nH]c2ccccc12 |
CCNCCc1c[nH]c2ccccc12 |
CCCC.CCCCCC.O.Fc1ccccc1 |
4:C 3:C 1.6:N 7:C 1.13:C 14:O 2.24:C 25:C 1 |
O.I.CO |
1:C 2:O 2.9:C 16:O 1.14:C 15:I 1 |
| 545 |
710 |
8 |
C1=CC(CC2CCN3CCC=CC3C2)NCC1 |
c1ccc2c(CC3CCCCN3)ccnc2c1 |
CC.cc(OC)c(c)OC.cc(OC)c(c)OC |
18:C 19:C 12.23:C 22:C 12.2:C 1:C 1.7:C 8:C 12.12:C 11:C 12 |
C=C.CC.CO.O |
2:C 1:C 1.4:N 5:C 1.7:C 6:C 1.10:C 23:O 1.18:C 21:O 1 |
| 547 |
974 |
10 |
CC=CC |
CC=CC |
CCCCCCCCCC.C.C.C=CCCCC(=O)O |
10:C 9:C 1.13:C 14:C 1.13:C 15:C 1.13:C 16:C 1 |
Cc1ccc2c(c1)OCO2.O.O |
0:C 1:C 2.13:C 14:O 2.13:C 15:O 1 |
| 554 |
580 |
15 |
CN1CCNCC1 |
CN1CCNCC1 |
COc1cc2ncnc(N)c2cc1OC.O.c1ccc2c(c1)OCCO2 |
21:C 22:O 2.21:C 23:C 1.15:N 11:C 1 |
C=Cc1ccccc1.Fc1ccc(Cc2ccc(F)cc2)cc1 |
8:C 7:C 1.12:N 15:C 1 |
| 557 |
559 |
10 |
Cc1cccc2cc[nH]c12 |
CC1CNc2ccccc21 |
C.CCOC(CC)CC(=O)O |
1:C 0:C 1.7:C 8:C 1.18:C 11:C 1 |
CCNC.C.CNC(=O)O |
1:C 2:C 1.12:C 15:O 1.7:N 8:C 1.6:C 4:N 1 |
| 560 |
618 |
7 |
CNC(=O)c1c(O)cccc1OC |
CNC(=O)c1c(O)cccc1OC |
CC.CCN1CCCC1.Cl |
12:C 13:C 1.4:C 22:Cl 1.2:C 1:C 1 |
CCN1CCCC1.I |
7:C 6:C 1.15:C 18:I 1 |
| 561 |
835 |
7 |
COc1ccc(C=O)cc1 |
COc1ccc(C=O)cc1 |
CC(C)OC=O.C.C.Clc1ccccc1 |
6:C 4:C 1.6:C 7:C 1.6:C 8:C 1.16:C 18:C 1 |
O=C1CCCN1 |
8:C 10:N 1 |
| 563 |
761 |
8 |
c1ccc(Nc2ccncn2)cc1 |
c1ccc(Nc2ccncn2)cc1 |
CCCNCC1CC1.C.Cl.Cl.Cl.Cl |
9:C 25:Cl 1.8:C 3:N 1.12:C 13:C 1.17:C 24:Cl 1.19:C 23:Cl 1.21:C 22:Cl 1 |
cc(OC)c(c)OC.Cl |
4:C 3:C 12.5:C 6:C 12.19:C 21:Cl 1 |
| 565 |
698 |
7 |
CCN1CCCCC1 |
CCN1CCCCC1 |
c1ccccc1.CNC(=O)O |
6:C 3:C 1.11:C 14:C 1.11:C 18:O 1 |
C.Cc1cn[nH]c1C |
1:C 0:C 1.7:C 8:C 1.12:C 11:C 1 |
| 566 |
743 |
9 |
CCSC |
CCSC |
NC(N)=Nc1nccs1.NC=NS(N)(=O)=O |
0:C 13:C 1.3:C 4:C 1 |
CNC(N)=C[N+](=O)[O-].CN(C)Cc1ccco1 |
8:C 7:N 1.11:C 12:C 1 |
| 567 |
592 |
13 |
CCc1ccccc1 |
CCc1ccccc1 |
COc1ccc(Cl)cc1C(N)=O.O=C(NC1CCCCC1)N[SH](=O)=O |
11:C 10:N 1.16:C 19:S 1 |
CN1C2CCC1CC(O)C2.O.O |
10:C 9:O 1.10:C 11:O 2.12:C 19:O 1 |
| 571 |
761 |
10 |
c1ccc(Nc2ccncn2)cc1 |
c1ccc(Nc2ccncn2)cc1 |
cnc(c)N(C)C.cnnCc1ccccc1 |
5:C 4:C 12.6:C 7:C 12.17:C 22:N 12.18:C 20:C 12 |
cc(OC)c(c)OC.Cl |
4:C 3:C 12.5:C 6:C 12.19:C 21:Cl 1 |
| 575 |
682 |
12 |
CCCC=CCCCC |
CCCC=CCCCC |
CCC.CCSc1ccccc1C(=O)O.C |
9:C 10:C 2.5:C 23:C 1.2:C 1:C 2 |
CCCC.CCCCC(=O)NCCO |
4:C 3:C 1.12:C 13:C 1 |
| 576 |
740 |
7 |
O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2 |
O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2 |
Fc1ccccc1 |
18:C 26:C 1 |
O |
18:C 19:O 2 |
| 581 |
890 |
12 |
c1ccc2c(c1)Cc1ccccc1S2 |
c1ccc2c(c1)CCc1sccc1C2 |
CCCN1CCN(CCO)CC1.FC(F)F |
6:C 7:C 2.21:C 26:C 1 |
CN1CCCCC1.O |
5:C 4:C 2.13:C 14:O 2 |
| 591 |
642 |
10 |
CC1CCCCCC1 |
CC1C=CCCC=C1 |
C[N+]C(C)C.O.OCC(O)c1ccccc1 |
12:C 13:O 2.12:C 14:O 1.8:C 3:N 1.5:C 3:N 1 |
cccc.cccc.N |
1:C 16:N 1.2:C 3:C 12.7:C 6:C 12.9:C 16:N 1.10:C 11:C 12.15:C 14:C 12 |
| 596 |
671 |
9 |
OC1CCCc2cc3c(cc21)CC=CC3 |
Oc1ccc2c(c1)C1CC=CCC1CC2 |
CC1OCCC(N)C1O.O.cccc.O.O.O.CC=O.O |
19:C 20:C 12.17:C 18:O 2.27:C 28:O 1.10:C 30:C 1.10:C 33:O 1.14:C 29:O 1.25:C 26:O 2.24:C 23:C 12.7:O 5:C 1 |
[nH]c1ccccc1.CCNCC1CC1.O.O |
6:C 4:C 12.8:C 30:O 1.9:C 20:N 1.15:C 28:O 1.17:C 18:C 1.25:C 28:O 1.26:C 27:N 12 |
| 599 |
605 |
15 |
CCC |
CCC |
O[Si](c1ccc(F)cc1)C1CCCCC1.C1CCNCC1 |
7:C 6:Si 1.9:C 10:N 1 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
1:C 3:C 1 |
| 604 |
630 |
12 |
CCCOc1ccccc1C |
CCCOc1ccccc1C |
CC.CC=O.O.O=C(O)COc1ccc(O)cc1 |
2:C 1:C 1.11:C 12:O 1.7:C 8:C 1.16:C 17:O 1 |
C.N |
5:C 6:C 1.10:C 12:N 1 |
| 609 |
724 |
14 |
CCN1CC=CCC1 |
CCN1CC=CCC1 |
O=S1(=O)Nc2cccc3c2N1CCC3.Fc1ccc2cc[nH]c2c1 |
16:C 19:C 1.11:C 10:N 1 |
Fc1ccccc1.COc1ccc(C(N)=O)cc1.O |
6:C 5:C 1.13:C 14:C 1.13:C 25:O 1 |
| 615 |
616 |
12 |
CCN1CCC(Cc2ccccc2)CC1 |
CCN1CCC(Cc2ccccc2)CC1 |
CC1(C)C(=O)Nc2ccccc21.O.F |
10:C 9:N 1.18:C 19:O 2.23:C 26:F 1 |
OCc1ccc(O)cc1 |
1:C 2:C 1 |
| 616 |
688 |
9 |
CCN1CCCCC1 |
CCN1CCCCC1 |
OCc1ccc(O)cc1.Cc1ccccc1 |
1:C 2:C 1.14:C 17:C 1 |
O.cc1c(c)OCO1.O=CO |
4:C 16:C 1.5:C 6:O 2.7:C 8:C 12.12:C 11:C 12 |
| 619 |
703 |
7 |
c1ccc(C2CCCNC2)cc1 |
c1ccc(C2CCCNC2)cc1 |
Oc1ccccc1.O.ccc(c)Cl.O |
21:C 20:C 12.16:C 17:C 12.14:C 15:O 2.23:C 24:O 1.7:C 6:O 1 |
CCC.O |
3:N 2:C 1.13:C 15:O 1 |
| 624 |
642 |
7 |
CC1CCCN1 |
CC1C=CCN1 |
c1ccccc1.O.CCCC(=O)O |
6:C 3:C 1.6:C 7:O 2.11:C 12:C 1.15:N 14:C 1 |
Cc1ccccc1.cccc |
1:C 2:C 1.15:C 14:C 12.10:C 11:C 12.9:C 8:C 1 |
| 625 |
642 |
7 |
c1ccc2ncccc2c1 |
c1ccc2c(c1)CCNC2 |
CC.O.F.CC1CNCCN1.F.O=CO |
4:C 22:C 1.5:C 6:O 2.9:C 21:F 1.10:C 14:N 1.11:C 13:F 1.2:N 1:C 1 |
C.c1ccccc1 |
1:C 0:C 1.1:C 15:C 1.9:C 10:C 1 |
| 626 |
655 |
7 |
CC(=O)Nc1ccccc1 |
CC(=O)NC1CCCCC1 |
CC[N+](CC)CC.C.C |
12:C 13:C 1.17:C 18:C 1.7:C 2:N 1 |
C.C.CCC(=O)O.N |
1:C 0:C 1.1:C 2:C 1.11:C 12:C 1.11:C 17:N 1 |
| 628 |
702 |
8 |
CCNCc1ccccc1 |
CCNCc1ccccc1 |
CCCCCC(C)C.O.CO.O |
8:C 7:C 1.9:C 10:O 2.16:C 21:O 1.17:C 19:O 1 |
CCNCC.O.N |
5:C 2:N 1.8:C 9:O 2.13:C 16:N 1 |
| 632 |
642 |
9 |
C1CCNCC1 |
C1=CCNCC1 |
Nc1ccnc(N)[n+]1[O-] |
3:N 6:C 1 |
C.cccc.c1ccccc1 |
7:C 6:C 12.9:C 10:C 1.1:C 0:C 1.1:C 15:C 1.2:C 3:C 12 |
| 636 |
639 |
13 |
O=C(Nc1ccccc1)c1ccccc1 |
O=C(Nc1ccccc1)c1ccccc1 |
Cc1cccc(-c2noc(C)n2)c1.CN1CCNCC1.CO |
19:C 29:O 1.20:C 22:N 1.7:C 6:C 1 |
Cl.O=[NH+][O-] |
11:C 16:N 1.14:C 15:Cl 1 |
| 637 |
764 |
9 |
CN1CCN(c2ccccc2)CC1 |
CN1CCN(c2ccccc2)CC1 |
c1cnc2[nH]ccc2c1.Cl |
9:C 3:C 1.19:C 22:Cl 1 |
Cc1ccc(N)cc1.FC(F)F |
10:C 11:C 1.2:C 21:C 1 |
| 638 |
842 |
10 |
CN1CC=CCC1 |
CN1CC=CCC1 |
CCC(CO)NC=O.Cc1c[nH]c2ccccc12 |
8:C 6:C 1.10:C 11:C 1.19:C 18:C 1 |
COC=O |
5:C 7:C 1 |
| 640 |
857 |
11 |
CSc1ccccc1 |
CSc1ccccc1 |
CNS(=O)(=O)c1ccccc1.F.NC(=O)CO.F |
16:C 20:O 1.15:C 25:F 1.17:C 19:F 1.11:C 10:C 1 |
Cc1[nH]c(=O)[nH]c1C=O |
5:C 3:C 1 |
| 643 |
803 |
16 |
CSc1ccccc1 |
CSc1ccccc1 |
CN1CCN(CCc2ccccc2S)CC1 |
16:C 15:S 1.21:C 7:C 1 |
N.N#CCC(C#N)=C(N)Sc1ccccc1N.N |
4:C 6:N 1.8:C 9:C 2.8:C 25:N 1 |
| 644 |
650 |
10 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
O=[NH+][O-].CN(C)Cc1ccccc1 |
8:C 10:N 1.20:C 21:C 1 |
O=[NH+][O-] |
9:C 10:N 1 |
| 651 |
694 |
8 |
CN |
CN |
Cc1nccc(N)n1.O=CN(CCCl)N=O |
5:C 4:C 1.6:N 7:C 1 |
Cc1ccccc1.C1=NCCN1.Oc1ccccc1 |
8:C 9:C 1.7:N 4:C 1.7:N 14:C 1 |
| 663 |
675 |
7 |
c1ccc(C2CCCCC2)cc1 |
C1=CC(c2ccccc2)CCC1 |
N=C=S.C1CCNCC1 |
3:C 15:N 1.10:C 12:N 1 |
CO.CO.CO.cc1c(c)OCO1.COC=O.O |
7:C 8:O 1.6:C 10:O 1.2:C 1:O 1.13:C 14:C 12.18:C 17:C 12.19:C 26:O 1.20:C 21:C 1.25:C 23:C 1 |
| 665 |
669 |
9 |
Nc1ccccc1 |
[NH3+]c1ccccc1 |
O=C(O)c1cccnc1.FC(F)F |
2:C 16:C 1.6:N 7:C 1 |
CS(N)(=O)=O.Oc1ccccc1.[OH-].O |
5:C 4:N 1.10:C 11:O 1.18:N 19:O 1.18:N 20:O 2 |
| 671 |
676 |
7 |
Oc1ccc2c(c1)C1CC=CCC1CC2 |
OC1CCC2C(CCC3CCCCC32)C1 |
[nH]c1ccccc1.CCNCC1CC1.O.O |
6:C 4:C 12.26:C 27:N 12.25:C 28:O 1.17:C 18:C 1.15:C 28:O 1.9:C 20:N 1.8:C 30:O 1 |
CCCC(C)=O.C.O.C |
6:C 5:C 1.15:C 16:C 1.18:C 19:O 2.21:C 22:C 1.21:C 3:C 1 |
| 672 |
838 |
9 |
O=C(O)Cc1ccccc1 |
O=C(O)Cc1ccccc1 |
CC#CCN(CC)CC.C1CCCCC1.O |
9:O 8:C 1.12:C 19:C 1.12:C 25:O 1 |
CN1C2CCCC1CC2.CO |
9:O 7:C 1.12:C 13:C 1 |
| 673 |
878 |
10 |
CCCCC |
CCCCC |
N=C(N)c1ccc(O)cc1.N=C(N)c1ccc(O)cc1 |
2:C 3:O 1.14:C 15:O 1 |
C.CC(C)CC(N)CSS.N |
1:C 2:C 1.4:C 15:N 1.5:C 6:S 1 |
| 675 |
866 |
10 |
C1=CC(c2ccccc2)CCC1 |
C1CCC(C2CCCCC2)CC1 |
CO.CO.CO.cc1c(c)OCO1.COC=O.O |
2:C 1:O 1.7:C 8:O 1.6:C 10:O 1.13:C 14:C 12.18:C 17:C 12.19:C 26:O 1.20:C 21:C 1.25:C 23:C 1 |
CCN(CC)CCOC=O |
10:C 8:C 1 |
| 678 |
766 |
7 |
C1=CC2CC=CCC2CC1 |
c1ccc2c(c1)CCCC2 |
oc1ccccc1.ccc(O)cO.CCNCC1CC1.O |
6:C 4:C 12.26:C 27:O 12.25:C 28:O 1.17:C 18:C 1.8:C 30:O 1.9:C 20:N 1.11:C 12:C 12.16:C 15:C 12 |
C1=NCCN1 |
9:C 10:C 1 |
| 679 |
689 |
15 |
Cn1cccc1 |
CN1CCCC1 |
cccc.O=C1C=C(c2ccc(Cl)cc2Cl)C(=O)N1 |
3:C 10:C 1.4:C 5:C 12.9:C 8:C 12 |
C#CC[N+](C)(C)C.O |
7:C 6:C 1.12:C 13:O 2 |
| 682 |
733 |
8 |
CCCCCCCCC=CCCCCCCCC(=O)NCC |
CCCCCCCCC=CCCCCCCCC(=O)NCC |
O |
21:C 22:O 1 |
Oc1ccccc1O |
21:C 22:C 1 |
| 683 |
684 |
16 |
NA |
CC |
nc(-c1ccccc1)c(o)-c1ccccc1.CC(=O)O |
16:C 17:C 1.15:C 14:O 12.15:C 21:N 12 |
C=C1C(=O)OC(C2OC2(C)CCC)C1CC |
1:C 2:C 2.1:C 11:C 1 |
| 685 |
816 |
10 |
Fc1ccc(CCCCN2CCCCC2)cc1 |
Fc1ccc(CCCCN2CCCCC2)cc1 |
O=c1nc2ccccc2[nH]1.Fc1ccccc1 |
10:C 9:N 1.17:C 25:C 1 |
FC(F)(F)c1ccccc1.O.O |
10:C 2:C 1.10:C 28:O 1.17:C 18:O 2 |
| 687 |
849 |
9 |
Cn1ccnc1 |
Cn1ccnc1 |
CCC1C(=O)OCC1C |
5:C 4:C 1 |
C=Cc1cccc(Cl)c1.Cnc(=O)n(C)c=O |
14:C 15:C 12.13:C 21:N 12.2:C 3:C 1 |
| 692 |
762 |
8 |
c1ccc(Cc2ccccn2)cc1 |
c1ccc(Cc2ccccn2)cc1 |
CO.cc(OC)c(c)OC.CO |
2:C 1:O 1.22:C 23:O 1.8:C 9:C 12.13:C 12:C 12 |
C.CCN1CCCC1 |
1:C 0:C 1.7:C 8:C 2 |
| 694 |
697 |
7 |
CNc1ccccc1 |
CNc1ccccc1 |
C.C1=NCCN1.Oc1ccccc1 |
1:C 0:C 1.7:N 14:C 1.8:C 9:C 1 |
N.N=C(N)N |
7:C 8:N 2.7:C 9:N 1 |
| 700 |
754 |
11 |
c1ccc(N2CCCN2)cc1 |
c1ccc(-n2cccn2)cc1 |
CCCC.O.c1ccccc1.O |
5:C 6:O 2.4:C 3:C 1.21:C 22:O 2.14:N 15:C 1 |
Nc1ccc(S(N)(=O)=O)cc1 |
7:C 11:N 1 |
| 704 |
833 |
7 |
N=C(N)NC(=O)c1nc(Cl)cnc1N |
N=C(N)NC(=O)c1nc(Cl)cnc1N |
c1ccccc1.N |
6:N 3:C 1.16:C 20:N 1 |
C1CCCNCC1 |
7:C 4:N 1 |
| 706 |
751 |
8 |
Cc1ccc(O)c(C)c1 |
Cc1ccc(O)c(C)c1 |
C.O.NCc1cccnc1.O.NCc1cccnc1 |
18:C 19:O 2.18:C 20:N 1.8:C 9:O 2.8:C 10:N 1.1:O 0:C 1 |
CNC(C)(C)C.O.O |
6:C 5:C 1.6:C 16:O 1.13:C 14:O 1 |
| 709 |
715 |
12 |
CCN1CCCCC1 |
CCN1CCCCC1 |
Cc1cc(=O)n2ccccc2n1.O=Cc1ccc(F)cc1 |
3:C 2:C 1.8:C 11:C 1 |
C.Cc1cnc(N)nc1C |
1:C 0:C 1.7:C 8:C 1.12:C 11:C 1 |
| 712 |
881 |
7 |
CCCc1ccccc1 |
CCCc1ccccc1 |
Oc1ccccc1.O.O.O.O |
6:C 5:C 1.8:C 9:O 2.11:C 18:O 1.13:C 17:O 1.15:C 16:O 1 |
CC(C)N.I |
4:C 3:N 1.10:C 13:I 1 |
| 713 |
718 |
13 |
C1=COc2ccccc2C1 |
C1CCC2OCCCC2C1 |
CC(C)[N+](C)(CCOC=O)C(C)C.cccc |
16:C 15:C 12.11:C 12:C 12.10:C 8:C 1 |
COc1ccccc1N.O |
7:C 6:C 1.9:C 10:O 2 |
| 724 |
735 |
13 |
CCC |
CCC |
Fc1ccc(C2=CCNCC2)cc1.NC(=O)c1ccc(O)cc1.O |
12:C 9:N 1.13:C 25:O 1.14:C 15:O 1 |
CC=CC(C)=CC(=O)O.CC1=C(C)C(C)(C)CCC1 |
1:C 2:C 2.11:C 12:C 2 |
| 726 |
772 |
10 |
NS(=O)(=O)c1ccccc1 |
NS(=O)(=O)c1ccccc1 |
CNc1ccnc(NC)n1.N |
10:N 4:C 1.17:C 20:N 1 |
CCCCNC=O.C |
7:N 5:C 1.14:C 15:C 1 |
| 728 |
729 |
17 |
O=Cc1ccc(O)cc1 |
O=Cc1ccc(O)cc1 |
CCN1CCCCC1.Oc1ccc(-c2cc3ccc(O)cc3s2)cc1 |
8:O 7:C 1.15:C 17:C 1 |
CC(=O)c1c(O)c(C)c(O)c(C)c1O.C=CC(C)(C)O.C=Cc1ccccc1.O |
5:C 4:C 1.26:C 27:O 1.14:C 13:O 1.7:C 8:C 1.16:C 18:C 1 |
| 729 |
875 |
7 |
CCc1cccc(Cc2ccccc2)c1 |
CCc1cccc(Cc2ccccc2)c1 |
C.C=CC(C)(C)O.O.Cc1ccccc1.O.O.CC=O.O.O.O |
18:C 19:C 2.16:C 17:O 2.14:C 13:O 1.7:C 8:C 1.6:C 28:O 1.26:C 27:O 1.2:C 37:O 1.1:C 0:C 1.34:C 35:O 1.30:C 31:C 1.29:C 36:O 1 |
O.O=CO |
1:C 16:C 1.8:C 9:O 2 |
| 732 |
751 |
11 |
Cc1ccccc1 |
Cc1ccccc1 |
C=CCN1CC(C)NCC1C.CCN(C=O)CC.COc1ccccc1 |
11:C 7:N 1.11:C 25:C 1.15:C 18:C 1 |
CNC(C)(C)C.CO.O.O |
6:C 5:C 1.6:C 16:O 1.10:C 15:O 1.11:C 13:C 1 |
| 733 |
785 |
11 |
CCCCCCCN |
CCCCCCCN |
CC=CCCCCCCCC.O.CCc1ccc(O)c(O)c1 |
17:C 18:O 2.19:N 20:C 1.11:C 10:C 1 |
Cc1ccc(S(N)(=O)=O)cc1.O.Cl |
11:C 10:N 1.17:C 18:O 2.19:C 20:Cl 1 |
| 734 |
895 |
12 |
CC1CCCN1 |
CC1CCCN1 |
CC1CCN(C)CC1.O=[SH](=O)c1cccc(O)c1 |
8:C 7:C 1.13:N 14:S 1 |
CCC.cccc.O=Cc1ccc2ccccc2c1 |
6:C 13:C 1.7:C 8:C 12.12:C 11:C 12.3:N 2:C 1 |
| 736 |
764 |
12 |
CCN1CCNCC1 |
CCN1CCNCC1 |
CC(=O)Nc1c(C)cccc1C.COc1ccccc1OC.O |
12:N 11:C 1.19:C 20:C 1.19:C 30:O 1 |
FC(F)(F)c1ccccc1.Nc1ccccc1 |
6:N 4:C 1.11:C 12:C 1 |
| 738 |
782 |
8 |
NCC=Cc1ccccc1 |
NCC=Cc1ccccc1 |
COc1ccccc1.O.Cl |
8:N 5:C 1.9:C 10:O 2.16:C 19:Cl 1 |
CC(C)C.C#N.S.O.CC(C)C |
11:C 12:S 2.8:C 9:C 1.4:C 1:C 1.16:C 17:O 1.15:C 18:C 1 |
| 740 |
747 |
11 |
CCCN1CCCCC1 |
CCCN1CCCCC1 |
O=CNCNc1ccccc1.O=Cc1ccc(F)cc1 |
17:C 18:C 1.11:C 9:C 1.11:C 6:N 1 |
Cc1ccccc1.OCc1ccc(O)cc1 |
1:C 16:C 1.6:C 9:C 1 |
| 741 |
943 |
14 |
C=C |
C=C |
CC=C(CC(=O)O)c1cccc(F)c1.CS(=O)c1ccccc1 |
14:C 15:C 1.13:C 12:C 1.13:C 1:C 1 |
CC1OC1(C)CCC1CCC1(C)C |
1:C 2:C 1.1:C 9:C 1 |
| 743 |
878 |
10 |
NCCS |
NCCS |
CNC=C[N+](=O)[O-].Cc1ccc(CN(C)C)o1 |
10:S 11:C 1.7:N 2:C 1 |
CC(C)C.CC(C)CC(N)CS |
4:C 3:C 1.6:S 7:S 1 |
| 745 |
749 |
13 |
c1ccccc1 |
c1ccccc1 |
CN=c1ncn(-c2ccccc2)s1 |
5:C 4:C 1 |
CCN1CCCC1CNC=O.CO.Cl.Cl.O |
11:C 9:C 1.12:C 21:O 1.13:C 20:Cl 1.15:C 19:Cl 1.16:C 17:O 1 |
| 747 |
759 |
7 |
OC(CCN1CCCCC1)c1ccccc1 |
OC(CCN1CCCCC1)c1ccccc1 |
C.Cc1ccccc1.O |
20:C 23:O 1.1:C 0:C 1.6:C 9:C 1 |
C1CCCCC1 |
6:C 15:C 1 |
| 748 |
789 |
15 |
CCN1CCCCC1 |
CCN1CCCCC1 |
Cc1cc(=O)n2ccsc2n1.Fc1ccc(Cc2ccc(F)cc2)cc1 |
3:C 2:C 1.8:C 9:C 2 |
O=c1nc(=O)c2ccccc2[nH]1.O=Cc1ccc(F)cc1 |
9:C 8:N 1.14:C 17:C 1 |
| 752 |
886 |
8 |
O=c1c2ccccc2nc2n1CCC=C2 |
O=C1c2ccccc2N=CC2CCCN12 |
[nH]c1ccccc1 |
6:C 4:C 12.11:C 12:N 12 |
cncC(=O)OCC.CO |
20:N 21:C 12.6:C 5:C 12.16:C 23:O 1 |
| 754 |
901 |
10 |
NA |
NA |
ccnn-c1ccccc1.Nc1ccc([SH](=O)=O)cc1 |
11:N 12:S 1.7:C 6:N 12.7:C 8:C 12 |
CCOC[O-].c[n+](no)N1CCOCC1 |
4:N 3:C 2.5:C 6:C 12.5:C 9:O 12 |
| 755 |
761 |
16 |
Clc1ccccc1 |
Clc1ccccc1 |
CC(=O)NNC(=O)NCc1ccccc1O |
16:C 15:O 1.21:C 7:N 1 |
COc1cc2ncnc(N)c2cc1OC |
15:C 14:N 1 |
| 757 |
761 |
9 |
C1CNCNC1 |
c1cncnc1 |
CC(O)C(=O)C(=N)CN.N.O |
6:C 5:N 1.7:C 8:N 1.11:C 12:N 1.14:C 15:O 2 |
cc(OC)c(c)OC.Nc1cccc(Cl)c1 |
4:C 3:C 12.5:C 6:C 12.13:C 14:N 1 |
| 761 |
859 |
8 |
c1ccc2ncncc2c1 |
c1cnc2ncccc2c1 |
CO.CO.Nc1cccc(Cl)c1 |
2:C 1:O 1.13:C 14:N 1.7:C 8:O 1 |
CC.O.Cc1ccccc1.O=CO |
5:C 6:O 2.4:C 20:C 1.2:N 1:C 1.10:C 11:C 1 |
| 763 |
800 |
9 |
CCCNC1CC=CCC1 |
CCCNc1ccccc1 |
CCc1ccccc1O.cccc.O |
9:C 8:O 1.10:C 23:O 1.16:C 17:C 12.21:C 20:C 12 |
C.CN(C)CCOC=O |
1:C 0:C 1.8:C 11:C 1 |
| 764 |
833 |
10 |
C1CNCCN1 |
c1cnccn1 |
FC(F)(F)c1ccccc1.CCc1ccc(N)cc1 |
9:N 10:C 1.6:N 4:C 1 |
C1CCCNCC1.Cl.N.N=C(N)NC=O |
7:C 4:N 1.8:C 9:Cl 1.11:C 15:C 1.12:C 13:N 1 |
| 770 |
771 |
13 |
COc1ccccc1 |
COc1ccccc1 |
Nc1cccn[n+]1CCCC(=O)O |
5:C 8:C 1 |
CCN(CC)CCOC=O.N.Cl |
10:C 8:C 1.12:C 19:Cl 1.13:C 18:N 1 |
| 775 |
825 |
11 |
CCCN1CCN(c2ccccc2)CC1 |
CCCN1CCN(c2ccccc2)CC1 |
O=c1nnc2ccccn12.Cl |
8:C 7:N 1.21:C 23:Cl 1 |
Cn1c(N)cc(=O)n(C)c1=O.CO |
11:C 10:N 1.25:C 26:O 1 |
| 777 |
880 |
7 |
O=CN1CCc2ccccc21 |
O=Cn1ccc2ccccc21 |
ccnC.Nc1cccnc1 |
4:C 3:C 12.21:C 1:N 12.11:C 13:N 1 |
C.CC(=O)O.Clc1ccccc1.CO |
9:C 23:O 1.2:C 3:C 1.1:C 0:C 1.14:C 16:C 1 |
| 779 |
859 |
10 |
CN1CCC2CCCCN2C1 |
CN1CCCC2CCCNC21 |
Cc1cc(C)c(N)c(C)c1.cc(OC)c(c)OC.O |
10:C 9:N 2.13:C 14:C 12.18:C 17:C 12.22:C 23:O 2 |
C.O.Cc1ccccc1.O=CO |
1:C 0:C 1.4:C 20:C 1.5:C 6:O 2.10:C 11:C 1 |
| 780 |
782 |
7 |
C=Cc1ccccc1 |
C=Cc1ccccc1 |
Cc1ccccn1 |
6:C 5:C 1 |
CC(C)C.C#N.NC=S.O.CC(C)C |
8:C 9:C 1.8:C 11:C 1.4:C 1:C 1.16:C 17:O 1.15:C 18:C 1 |
| 781 |
955 |
8 |
Oc1ccc(O)cc1 |
Oc1ccc(O)cc1 |
Clc1cncc(Cl)c1.Clc1cncc(Cl)c1 |
6:O 7:C 1.15:O 16:C 1 |
C.ccc(=O)o.cco.C |
1:O 0:C 1.3:C 4:C 12.9:C 8:O 12.11:C 15:O 12.12:C 13:C 12.16:O 17:C 1 |
| 783 |
960 |
8 |
C(=Cc1ccccc1)c1ccccc1 |
C(=Cc1ccccc1)c1ccccc1 |
C.O=CO.CC(C)CCC(C)C |
6:C 9:C 1.1:C 0:C 1.15:C 23:C 1.16:C 18:C 1 |
CC(=O)O.CC(=O)O.CC(=O)O |
4:C 3:O 1.12:C 20:O 1.14:C 16:O 1 |
| 787 |
788 |
17 |
CC(C)N |
CC(C)N |
CC(C)N[PH](=O)OP(=O)(NC(C)C)NC(C)C |
3:N 4:P 1 |
C.CC(O)COc1nsnc1N1CCOCC1 |
1:C 3:C 1.4:N 5:C 1 |
| 788 |
793 |
11 |
CNCCCO |
CNCCCO |
C.C.C.c1nsnc1N1CCOCC1.O |
8:O 9:C 1.6:C 20:O 1.1:C 0:C 1.1:C 2:C 1.1:C 3:C 1 |
Cc1ccccc1.c1ccccc1 |
7:O 6:C 1.8:C 13:C 1 |
| 789 |
864 |
12 |
CCN1CCCCC1 |
CCN1CCCCC1 |
O=c1nc(=O)c2ccccc2[nH]1.O=Cc1ccc(F)cc1 |
9:C 8:N 1.14:C 17:C 1 |
Cn1c(=O)[nH]c2ccccc21.O=c1nc2ccc(Cl)cc2[nH]1 |
11:C 10:C 1.16:C 19:N 1 |
| 790 |
878 |
10 |
CN |
CN |
Cc1ccc([SH](=O)=O)cc1.O.NN1CCCCCC1 |
11:C 12:O 2.11:C 13:N 1.10:N 7:S 1 |
CC(C)C.CSSCC(N)CC(C)C |
4:C 3:C 1.4:C 5:C 1 |
| 795 |
886 |
10 |
O=C1C=CNC=CN1 |
O=C1C=CN=CCN1 |
cscC.cccc.CN1CCN(CC=O)CC1 |
14:C 13:C 12.9:C 10:C 12.3:C 4:C 12.2:C 1:C 12.15:N 16:C 1 |
cncC(=O)OCC.CCC.ccc(c)OC |
6:C 5:C 12.7:C 8:C 1.11:N 10:C 1.14:C 15:C 12.19:C 18:C 12.20:N 21:C 12 |
| 798 |
851 |
11 |
C1=CCC2CCCCC2=C1 |
C1=CCc2ccccc2C1 |
C.cn1c(n)nc2ccccc21.CCC1(C)CCCC1(O)C#N |
20:C 26:C 1.21:C 22:C 1.1:C 0:C 1.3:C 4:C 12.15:C 14:N 12 |
CO.O.O.CO |
2:C 1:O 1.3:C 14:O 1.4:C 5:O 2.12:C 13:O 2 |
| 802 |
871 |
9 |
C1CCNCC1 |
c1ccncc1 |
S=CNC1CCCCC1.c1c[nH]cn1 |
9:N 7:C 1.12:C 15:C 1 |
cnnCC.CCOC=O.CC(C)=NN |
8:C 11:C 1.7:C 16:N 1.4:C 5:C 12.3:C 2:N 12 |
| 803 |
878 |
10 |
CCCC |
CCCC |
NCSc1ccccc1N.N.NCSc1ccccc1N.N |
10:C 11:N 3.9:C 8:C 2.12:C 13:C 2.23:C 24:N 3 |
C.CSSCC(N)CC(C)C.N |
1:C 2:C 1.4:C 5:C 1.4:C 15:N 1 |
| 806 |
963 |
8 |
COC1CCNCC1 |
COc1ccncc1 |
C.CC.O.Clc1cccc(Cl)c1 |
10:C 11:O 2.10:C 12:C 1.5:C 4:C 1.1:N 0:C 1.2:C 3:C 1 |
cccc.cco |
3:C 4:C 12.8:C 7:C 12.10:C 14:O 12.11:C 12:C 12 |
| 808 |
832 |
8 |
c1ccc2c(c1)CNC2 |
c1ccc2[nH]ccc2c1 |
O.O=C1CCCC(=O)N1.O |
17:C 18:O 2.8:N 9:C 1.6:C 7:O 2 |
CCNC(C)=O |
6:C 5:C 1 |
| 810 |
871 |
7 |
C1CCNCC1 |
c1ccncc1 |
c1ccccc1.OC1CCCCC1 |
6:C 3:C 1.9:N 12:C 1 |
cnnCC.CCOC=O.CC(C)=NN |
7:C 16:N 1.4:C 5:C 12.3:C 2:N 12.8:C 11:C 1 |
| 812 |
898 |
7 |
c1ccc(Cn2ncc3ccccc32)cc1 |
c1ccc(Cn2ncc3ccccc32)cc1 |
OCc1ccco1 |
14:C 15:C 1 |
O=CO.Cl.Cl |
6:C 7:C 1.16:C 20:Cl 1.18:C 19:Cl 1 |
| 814 |
815 |
10 |
COc1ccccc1 |
COC1CCCCC1 |
CC.O=c1ncnc2[nH][nH]nc1-2 |
9:C 10:C 1.2:C 1:C 1 |
CCC.C.S.S |
2:C 1:C 1.3:C 4:C 1.5:C 4:C 1.6:C 7:C 1.11:C 12:S 2.11:C 13:S 1 |
| 817 |
903 |
9 |
NCCCOc1ccccc1 |
NCCCOc1ccccc1 |
CN1CCCCC1.c1ccc2scnc2c1 |
17:N 18:C 1.7:C 6:C 1 |
CCC.CCOC.O |
3:N 1:C 1.5:C 18:O 1.11:C 14:C 1 |
| 819 |
925 |
9 |
CNc1ccncn1 |
CNc1ccncn1 |
COc1ccccc1N.O.cccc.c1ccncc1 |
9:C 8:N 1.9:C 10:O 2.13:C 14:C 12.18:C 17:C 12.20:C 21:C 1 |
c1ccoc1.nc[nH] |
3:C 2:C 1.6:C 10:N 12.7:C 8:N 12 |
| 821 |
853 |
16 |
CCC1CCCCN1 |
CCc1ccccn1 |
C.CSc1ccc2c(c1)Nc1ccccc1S2 |
8:C 9:N 1.1:N 0:C 1 |
CC(C)N(C)C(C)C.c1ccccc1.NC=O |
5:C 4:C 1.6:C 7:C 1.6:C 19:C 1 |
| 822 |
838 |
9 |
CN1C2CCC1CC(OC=O)C2 |
CN1C2CCC1CC(OC=O)C2 |
c1ccc2[nH]ccc2c1 |
10:C 12:C 1 |
OCCc1ccccc1 |
10:C 12:C 1 |
| 823 |
885 |
7 |
C1CCC2C(C1)NC1C2CCN2CCCCC12 |
C1=CCc2[nH]c3ccccc3c2CCNCC1 |
CC.C=CC(=O)OCC |
2:C 1:C 1.2:C 18:C 1.16:N 17:C 1 |
C.cccc |
1:N 0:C 1.4:C 5:C 12.9:C 8:C 12 |
| 824 |
827 |
7 |
c1ccccc1 |
c1ccccc1 |
CO.OC(F)F.O=c1cccn[nH]1 |
2:C 1:O 1.4:C 12:C 1.7:C 8:O 1 |
C.C.CC1=NCCN1.CC(C)C |
1:C 0:C 1.3:C 14:C 1.5:C 6:C 1.7:C 8:C 1 |
| 828 |
831 |
8 |
Cc1ccccc1 |
Cc1ccccc1 |
CO.Nc1ccnc(N)n1.CO.CO |
5:C 6:C 1.2:C 1:O 1.16:C 17:O 1.15:C 19:O 1 |
CCN(C)C.Br.c1ccncc1 |
5:C 4:C 2.5:C 13:C 1.9:C 12:Br 1 |
| 830 |
871 |
10 |
NC1CCNCC1 |
Nc1ccncc1 |
CC(C)Oc1cccnc1.C.Cc1ccccc1 |
15:N 18:C 1.10:N 9:C 1.10:N 11:C 1 |
cnnCC.CCOC=O.CC(C)=N |
3:C 2:N 12.4:C 5:C 12.8:C 11:C 1.16:N 17:N 1 |
| 833 |
840 |
7 |
NC(=O)c1nc(Cl)cnc1N |
NC(=O)c1nc(Cl)cnc1N |
C1CCCNCC1.N=CN |
7:C 4:N 1.17:N 18:C 1 |
CCNC(C)C.NCN |
6:C 2:N 1.16:N 17:C 2 |
| 846 |
850 |
10 |
c1ccccc1 |
c1ccccc1 |
CN1CS(=O)(=O)CCC1=O.Cl |
10:C 9:C 1.13:C 16:Cl 1 |
O=CN1CCCCC1.OCCO |
8:C 6:C 1.11:C 17:O 1.12:C 14:O 1 |
| 849 |
860 |
9 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O |
Cn1c(=O)c2c(ncn2C)n(C)c1=O |
C=Cc1cccc(Cl)c1 |
2:C 3:C 1 |
CC.CC |
2:C 1:C 1.9:C 10:C 1 |
| 852 |
854 |
8 |
c1ccccc1 |
c1ccccc1 |
C[N+]1(C)CCNCC1 |
8:C 5:N 1 |
CC(=N)N[SH](=O)=O.Cl |
3:C 2:N 1.6:C 13:Cl 1.8:C 9:S 1 |
| 854 |
861 |
7 |
Clc1ccccc1 |
Clc1ccccc1 |
CC(=N)N[SH](=O)=O |
3:C 2:N 1.8:C 9:S 1 |
[nH]c(=O)c([nH])=O.Cl |
4:C 11:N 12.2:C 12:Cl 1.5:C 6:N 12 |
| 859 |
906 |
10 |
Cc1ccccn1 |
CC1CCCCN1 |
CCncc(c=O)C(=O)O.c1ccccc1 |
11:C 12:C 1.7:C 5:C 12.19:C 2:N 12 |
C#N.O.c1ccncc1 |
2:C 10:C 1.4:C 5:C 1.7:C 8:O 2 |
| 863 |
866 |
16 |
c1ccccc1 |
C1CCCCC1 |
O=C1NCC=C(c2cccc([N+](=O)[O-])c2)N1.O |
3:C 22:O 1.4:C 6:N 1 |
CCN(CC)CCOC=O.C1CCCCC1 |
10:C 8:C 1.10:C 16:C 1 |
| 864 |
891 |
11 |
CCCN1CCCCC1 |
CCCN1CCCCC1 |
O=c1nc2ccccc2[nH]1.O=c1nc2ccc(Cl)cc2[nH]1 |
10:C 9:N 1.16:C 19:N 1 |
CN(C)C=O.Clc1ccccc1.O.c1ccccc1.c1ccccc1 |
5:C 3:C 1.5:C 22:C 1.5:C 28:C 1.11:C 14:C 1.11:C 21:O 1 |
| 866 |
882 |
7 |
CCOCC1CCCCC1 |
CCOCc1ccccc1 |
CCNCC.O.C1CCCCC1 |
5:C 2:N 1.8:C 9:O 2.10:C 16:C 1 |
Cc1cnc[nH]1.F.Fc1ccccc1 |
0:C 1:C 1.9:C 17:C 1.13:C 16:F 1 |
| 872 |
918 |
15 |
C=C(C)C |
C=C(C)C |
C=CC(C)=CC(=O)Nc1ccc(O)cc1.CC1=C(C)C(C)(C)CCC1 |
2:C 3:C 1.18:C 19:C 2 |
CCOC(=O)C1CC1(C)C |
7:C 6:C 1 |
| 873 |
875 |
10 |
c1ccccc1 |
c1ccccc1 |
CC1CNCCN1[SH](=O)=O.ccnc |
10:C 7:S 1.14:C 15:C 12.19:C 18:C 12 |
CCC(=O)O.O=Cc1ccccc1 |
2:C 1:C 1.6:C 8:C 1 |
| 874 |
1001 |
9 |
c1ccc2c(c1)CCC2 |
c1ccc2c(c1)CCC2 |
CN.Clc1ccccc1Cl |
2:C 1:N 1.4:C 5:C 1 |
COc1cccc(O)c1.O.O.O |
9:C 8:C 1.9:C 20:O 1.17:C 2:C 1.13:C 19:O 1.14:C 18:O 1 |
| 882 |
894 |
8 |
OCc1ccccc1 |
OCc1ccccc1 |
CCCc1cnc[nH]1.F.Fc1ccccc1 |
9:C 17:C 1.13:C 16:F 1.8:O 7:C 1 |
CNC(C)C.O.O |
5:C 4:C 1.9:C 13:O 1.10:C 12:O 1 |
| 883 |
885 |
8 |
C1=Cc2cc3ccccc3n2CCC1 |
C1=CCc2ccccc2CCNCC1 |
CCCC(=O)NCC.cccc.CO |
11:C 26:O 1.8:C 7:C 1.24:C 23:C 12.19:C 20:C 12 |
C.[nH]c1ccccc1 |
1:N 0:C 1.11:C 21:N 12.12:C 15:C 12 |
| 884 |
907 |
8 |
CC1CCCC(C)N1 |
Cc1cccc(C)n1 |
C.O=Cc1ccccc1.OCc1ccccc1 |
7:C 8:C 1.1:N 0:C 1.16:C 17:C 1 |
Cc1ccccc1 |
6:C 7:C 3 |
| 888 |
992 |
7 |
CC1COc2ccccc2O1 |
CC1COc2ccccc2O1 |
CCn1ccnc1 |
7:C 6:C 1 |
C.C.ccc(=O)o |
1:C 0:C 2.1:C 2:C 1.9:C 10:C 12.8:C 14:O 12 |
| 889 |
894 |
11 |
CCNCCc1ccccc1 |
CCNCCc1ccccc1 |
C.C1CCNC1.O=C(O)COc1ccccc1.O.Cl.Cl |
3:C 4:N 1.2:C 9:C 1.1:N 0:C 1.20:C 21:O 2.26:C 30:Cl 1.27:C 29:Cl 1 |
C.O.O.O |
1:C 2:C 1.5:C 14:O 1.9:C 13:O 1.10:C 12:O 1 |
| 891 |
913 |
14 |
CCCC=O |
CCCC=O |
CNC.OC1(c2ccc(Cl)cc2)CCNCC1.c1ccccc1.c1ccccc1 |
7:C 8:N 1.5:C 22:C 1.5:C 28:C 1.3:C 1:N 1 |
CCCCCCCCCC1C=CCC1.O |
4:C 3:C 1.7:C 9:O 1 |
| 892 |
896 |
11 |
Cc1ccccn1 |
CC1CCCCN1 |
C.O=[SH]c1nc2ccccc2[nH]1.OCC(F)(F)F |
18:C 19:O 1.1:C 0:C 1.3:C 4:S 1 |
cccc.O.O.O |
3:C 2:C 12.4:C 5:C 12.6:C 7:O 2.10:C 11:O 2.10:C 12:O 1 |
| 895 |
904 |
10 |
CC1CNC2CCCCC12 |
CC1CNc2ccccc21 |
CCC.C.O.c1ccc2ccccc2c1 |
3:N 2:C 1.4:C 5:C 1.13:C 14:O 2.13:C 15:C 1 |
c1ccccc1.c1ccncc1.Cc1ccncc1.O |
6:N 3:C 1.28:C 29:O 2.13:C 21:C 1.14:C 15:C 1 |
| 898 |
908 |
10 |
Cn1nc(C=O)c2ccccc21 |
Cn1nc(C=O)c2ccccc21 |
O.Clc1cccc(Cl)c1 |
7:C 9:O 1.12:C 13:C 1 |
CN1C2CCC1CC(N)C2 |
10:C 9:N 1 |
| 899 |
906 |
9 |
C1CCNCC1 |
C1CCNCC1 |
Cc1ccccc1.CCCc1ccccc1 |
10:C 11:C 1.10:C 19:C 1.7:N 6:C 1 |
C.C#N.O.c1ccncc1 |
1:C 0:C 1.2:C 10:C 1.4:C 5:C 1.7:C 8:O 2 |
| 901 |
925 |
10 |
NA |
NA |
CCOC[O-].c[n+](no)N1CCOCC1 |
4:N 3:C 2.5:C 6:C 12.5:C 9:O 12 |
Cc1ccco1.ncnc1c[nH]cn1 |
4:N 3:C 1.5:C 6:C 12.5:C 13:N 12 |
| 902 |
906 |
11 |
CC1CCCNC1 |
CC1CCCNC1 |
C.Cc1cn(C)c2ccccc12.NC(=O)OCc1ccccc1 |
14:C 13:C 1.5:C 6:C 1.1:N 0:C 1.18:C 19:N 1 |
C.N.O.c1ccncc1 |
1:C 0:C 1.2:C 10:C 1.7:C 8:O 2.5:C 6:N 3 |
| 904 |
953 |
7 |
CC1CNc2ccccc21 |
Cc1c[nH]c2ccccc12 |
c1ccccc1.c1ccncc1.Cc1ccncc1.O |
13:C 21:C 1.28:C 29:O 2.6:N 3:C 1.14:C 15:C 1 |
O.CN |
5:C 6:O 1.8:C 9:C 1 |
| 907 |
935 |
8 |
Cc1ccccc1 |
Cc1ccccc1 |
Cc1cccc(C)n1 |
7:C 6:C 3 |
CO.O.c1ccccc1.O.O |
8:C 9:O 2.8:C 10:C 1.6:C 16:O 1.4:C 17:O 1.2:C 1:O 1 |
| 908 |
918 |
10 |
C=O |
C=O |
CN1C2CCC1CC(N)C2.Cn1ncc2ccccc21 |
10:C 9:N 1.10:C 12:C 1 |
CCO.CC(C)=CC1CC1(C)C |
3:C 2:O 1.3:C 5:C 1 |
| 912 |
984 |
22 |
CC=C(C)C |
CC=C(C)C |
CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C.CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C |
3:C 4:C 2.26:C 27:C 2 |
O=c1ccc2cc(O)c(O)cc2o1 |
3:C 4:O 1 |
| 915 |
1017 |
8 |
CC12C=CCC=C1C1CCCCC1CC2 |
CC12CCCC=C1CCC1CCCCC12 |
cc(O)c(O)cC.C.CCC(C)(C)C(=O)O.C.C |
18:C 17:C 1.18:C 19:C 1.22:C 23:C 1.2:C 1:C 12.27:C 28:C 12.10:C 11:C 1.12:C 13:C 1 |
CCCC(C)=O.O.C.CC(=O)O |
6:C 5:C 1.12:C 13:O 2.19:C 23:O 1.21:C 22:C 1.21:C 3:C 1 |
| 916 |
959 |
9 |
CCCCCCCCCCCC(=O)O |
CCCCCCCCCCCC(=O)O |
O=C1CCC(C(=O)O)O1 |
10:C 14:C 1 |
CCCC.CC(O)CO |
4:C 3:C 1.17:O 18:C 1 |
| 917 |
919 |
11 |
O=c1ccoc2cc(O)cc(O)c12 |
O=c1ccoc2cc(O)cc(O)c12 |
cc(O)c(c)O.OCC1OCC(O)C(O)C1O |
2:C 3:C 12.1:C 0:C 12.12:C 18:C 1 |
COc1ccccc1.C |
8:C 5:C 1.19:O 20:C 1 |
| 918 |
1008 |
8 |
CC |
NA |
CCO.O.CC(C)=CCC(C)C |
3:C 2:O 1.3:C 4:O 2.5:C 6:C 1.5:C 11:C 1 |
CN.ccccc |
2:C 1:N 1.3:C 4:C 12.3:C 8:C 12 |
| 925 |
1008 |
9 |
CN |
CN |
c1ccoc1.c1ncc2[nH]cnc2n1 |
3:C 2:C 1.4:N 5:C 1 |
Cc1ccccc1 |
1:N 2:C 1 |
| 926 |
929 |
7 |
C1CCC2OCCCC2C1 |
C1CCC2OCCCC2C1 |
CCCC.O.C=CC(=O)C(C)C.C.C.O |
3:C 24:O 1.4:C 5:O 2.22:C 23:C 1.2:C 1:C 2.19:C 20:C 1.17:C 16:C 1.17:C 18:C 1.9:C 10:C 1 |
c1ccccc1.O |
6:C 3:C 1.15:C 16:O 2 |
| 938 |
1024 |
7 |
CC1=CCC(O)=CC1=O |
CC1=CCC(O)=CC1=O |
CCC(C)OC.O=CO |
6:C 5:C 2.7:C 1:C 1.12:C 15:C 1 |
C=C.Oc1ccccc1.O.C |
12:C 13:O 2.2:C 1:C 1.2:C 3:C 1.18:O 19:C 1 |
| 942 |
944 |
14 |
CC1C=C2CCCCC2CC1 |
CC1C=CCC2CCCCC12 |
COC(=O)CCC(C)(C)COC(C)=O.CC(=O)OCc1ccoc1.C.O |
8:C 9:C 1.5:C 4:C 1.35:C 36:O 2.24:C 25:C 1.24:C 26:C 1.19:C 13:C 1 |
C.O.C.C.C.Cc1ccoc1.O |
1:C 0:C 1.3:C 4:O 2.6:C 7:C 1.6:C 8:C 1.12:C 13:C 1.14:C 22:O 1.15:C 16:C 1 |
| 944 |
948 |
7 |
O=C1C=CCC2CCCCC12 |
O=C1C=CC2CCC=CC2C1 |
C.C.C.C.CCc1ccoc1.O |
1:C 0:C 1.6:C 7:C 1.6:C 8:C 1.12:C 13:C 1.14:C 15:C 1.14:C 22:O 1 |
CCNC.ccc(cO)OC.CO |
8:C 22:O 1.4:C 3:C 1.18:C 17:C 12.13:C 14:C 12.11:C 1:N 1 |
| 946 |
997 |
7 |
O=C(Cc1ccccc1)c1ccccc1O |
O=C(Cc1ccccc1)c1ccccc1O |
C=CC(C)(C)O.CC(O)C(C)(C)O.CO |
6:C 30:O 1.5:C 4:C 1.27:C 28:O 1.15:C 16:C 1.22:C 21:O 1 |
C.CO.O |
1:C 0:C 1.5:C 8:O 1.15:C 19:O 1 |
| 956 |
1016 |
11 |
O=C(O)C(O)C(O)CO |
O=C(O)C(O)C(O)CO |
OCCO.OCC1OCC(O)C(O)C1O |
2:C 1:C 1.10:O 11:C 1 |
O |
6:C 7:O 2 |
| 966 |
968 |
16 |
COc1ccccc1 |
COc1ccccc1 |
cc1[n+](c)CCc2cc(OC)c(OC)cc2-1.CO |
5:C 6:C 12.18:C 17:C 12.19:C 20:O 1 |
COc1ccc2c(c1)OCC2CO |
5:C 18:C 1.6:C 8:O 1 |
| 967 |
971 |
10 |
CC12CCCC1C1CC=C3CC(O)CCC3(C)C1CC2 |
CC12CCCC1C1CC=C3CC(O)CCC3(C)C1CC2 |
CCC1(O)CCC(C)CN1 |
7:C 5:C 1.8:C 27:O 1 |
CC=O.CC=O.O |
3:C 1:C 1.3:C 26:O 1.4:C 26:O 1.22:O 23:C 1 |
| 968 |
977 |
9 |
COc1ccc2c(c1)OCCC2 |
COC1CCC2CCCOC2C1 |
COc1cccc(O)c1 |
10:C 11:C 1.18:C 17:O 1 |
COc1ccccc1.O.CO.CO.CO |
16:C 20:O 1.17:C 18:O 1.8:C 5:C 1.9:C 25:O 1.10:C 11:O 2 |
| 970 |
987 |
12 |
O=C1CCOc2ccccc21 |
O=c1ccoc2ccccc12 |
C=CC(C)(C)O.COc1ccc(OC)c(OC)c1 |
12:C 13:C 1.21:C 20:C 1.6:C 28:O 1.5:C 4:C 1 |
COc1ccccc1.O |
8:C 5:C 1.13:C 19:O 1 |
| 973 |
983 |
13 |
Cc1ccc2c(c1)Cc1c(O)cc(O)cc1C2 |
CC1CCC2C(CCC3CC(O)CC(O)C32)C1 |
CC(=O)NCCc1ccc(O)cc1.O.O.O=CO.O.O.O.O |
12:C 10:C 1.33:C 36:O 1.16:C 17:O 2.20:C 32:O 1.22:C 26:C 1.24:C 25:O 2.29:C 30:O 2.29:C 31:O 1 |
CC=O.C.O=C(CO)OCc1ccoc1.C.O.C.C.CC=O |
7:C 8:C 1.31:C 32:C 1.31:C 33:C 1.3:O 1:C 1.27:C 28:O 2.25:C 26:C 1.24:C 23:C 1.24:C 34:O 1.12:C 14:C 1.35:O 36:C 1 |
| 976 |
1016 |
13 |
CCC |
CCC |
COc1cc(C=CCO)ccc1O.O.COc1cc(C)ccc1O |
9:C 10:O 2.8:C 7:C 2.11:C 12:C 2 |
O=CO.O.O.O.O |
0:C 9:O 1.1:C 2:C 1.1:C 5:O 1.6:C 7:O 2.6:C 8:O 1 |
| 982 |
1009 |
7 |
C1CCC2C(C1)CCC1COCCC12 |
C1CCC2OC3CCCCC3CC2C1 |
C=CC(=O)C(C)C.O.C.C.c1ccoc1.O.O.C |
7:C 8:C 1.24:C 25:O 1.23:C 25:O 1.21:C 22:O 2.14:C 15:C 1.12:C 13:C 1.26:C 27:C 1.26:C 28:C 1.3:C 1:C 1.5:C 6:O 2 |
O |
6:C 7:O 2 |
| 994 |
999 |
13 |
COc1ccccc1C1CCCC2CCCOC21 |
COc1ccccc1C1COC2CCCCC2C1 |
COc1ccccc1.O.O=c1ccoc2cc(O)cc(O)c12.O.O |
19:C 25:C 1.8:C 5:C 1.10:C 11:O 2.13:C 41:O 1.15:C 40:O 1 |
C=CC(C)(C)O.O.CC(O)C(C)(C)O |
5:C 4:C 1.6:C 31:O 1.15:C 26:O 1.16:C 21:C 1.19:C 20:O 2 |
| 997 |
1016 |
8 |
CCC=O |
CCC=O |
COc1ccccc1.Oc1cccc(O)c1 |
1:C 2:C 1.10:C 12:C 1 |
O=CO.O.O.O |
0:C 9:O 1.1:C 2:C 1.1:C 5:O 1.6:C 8:O 1 |
| 999 |
1006 |
7 |
O=c1c(-c2ccccc2O)coc2ccccc12 |
O=c1c(-c2ccccc2O)coc2ccccc12 |
C=CC(C)(C)O.CC(O)C(C)(C)O.C |
6:C 31:O 1.5:C 4:C 1.29:O 30:C 1.16:C 21:C 1.15:C 26:O 1 |
CO.O.O |
2:C 1:O 1.19:C 20:O 1.11:C 17:O 1 |
| 1003 |
1014 |
10 |
CC=Cc1ccccc1 |
CC=Cc1ccccc1 |
COC1=CC(=O)C(O)=CC1 |
9:C 8:C 2 |
CO.O.O.O |
2:C 1:O 1.7:C 8:O 1.11:C 12:O 2.11:C 13:O 1 |
| 1005 |
1023 |
11 |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occc(=O)c2c1O |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occc(=O)c2c1O |
CC1OCC(O)C(O)C1O.COc1ccccc1 |
21:C 22:C 1.6:O 5:C 1 |
COc1cccc(O)c1OC |
11:C 4:C 1 |
| 1007 |
1009 |
10 |
O=C1CCOc2ccccc21 |
O=c1ccoc2ccccc12 |
CO.COc1ccc(C)cc1O |
2:C 1:O 1.10:C 11:C 1 |
cccc |
8:C 9:C 12.13:C 12:C 12 |
| 1018 |
1024 |
10 |
Cc1ccc(O)cc1 |
Cc1ccc(O)cc1 |
CO.CC(=O)N1CCC=CC1=O.C.CO |
5:C 6:C 2.2:C 1:O 1.17:C 21:O 1.19:O 20:C 1 |
C=C.COC1=CC(=O)C=CC1=O |
2:C 1:C 1.2:C 10:C 1 |
| 1023 |
1026 |
11 |
O=c1ccoc2cc(O)ccc12 |
O=C1CCOc2cc(O)ccc21 |
COc1cccc(O)c1OC.O.CO.OCC1OCC(O)C(O)C1O |
25:O 26:C 1.17:C 23:O 1.18:C 22:O 1.11:C 4:C 1 |
C.COc1ccc(C)cc1O |
1:O 0:C 1.10:C 11:C 2 |
| 1024 |
1025 |
10 |
C=CCc1ccc(O)cc1 |
C=CCc1ccc(O)cc1 |
COC1=CC(=O)C=CC1=O |
2:C 10:C 1 |
CO.c1ccccc1.CO |
10:C 11:C 1.5:C 17:O 1.2:C 1:O 1 |
| 1 |
101 |
1 |
CCNC(=O)c1ccccc1 |
CCNC(=O)c1ccccc1 |
O.O.N |
10:C 11:O 2.10:C 12:O 1.2:C 13:N 1 |
|
|
| 101 |
102 |
1 |
CCNC(=O)c1ccccc1 |
CCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 102 |
103 |
1 |
CCCNC(=O)c1ccccc1 |
CCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 103 |
104 |
1 |
CCCCNC(=O)c1ccccc1 |
CCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 104 |
105 |
1 |
CCCCCNC(=O)c1ccccc1 |
CCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 105 |
106 |
1 |
CCCCCCNC(=O)c1ccccc1 |
CCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 106 |
107 |
1 |
CCCCCCCNC(=O)c1ccccc1 |
CCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 107 |
108 |
1 |
CCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 108 |
109 |
1 |
CCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 109 |
110 |
1 |
CCCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 110 |
111 |
1 |
CCCCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 111 |
112 |
1 |
CCCCCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 112 |
113 |
1 |
CCCCCCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 113 |
114 |
1 |
CCCCCCCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 114 |
115 |
1 |
CCCCCCCCCCCCCCCNC(=O)c1ccccc1 |
CCCCCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 115 |
628 |
7 |
CCCCCCCCCNCc1ccccc1 |
CCCCCCCCCNCc1ccccc1 |
CCCCCCC.O |
7:C 6:C 1.17:C 18:O 2 |
C.O.CO.O |
1:C 2:C 1.9:C 10:O 2.16:C 21:O 1.17:C 19:O 1 |
| 2 |
11 |
1 |
Cc1ccccc1 |
Cc1ccccc1 |
O.O.N |
6:C 7:O 2.6:C 8:O 1.3:C 9:N 1 |
O.O |
3:C 8:O 1.5:C 7:O 1 |
| 7 |
415 |
1 |
CNC(C)Cc1ccccc1 |
CNC(C)Cc1ccccc1 |
O |
2:C 9:O 1 |
O.Cl.C.C.C |
2:C 3:O 2.8:C 10:Cl 1.12:C 13:C 1.12:C 14:C 1.12:C 15:C 1 |
| 8 |
11 |
2 |
Cc1cccc(O)c1 |
Cc1cccc(O)c1 |
C=C.C.O |
2:C 1:C 1.6:C 11:O 1.9:O 10:C 1 |
O |
3:C 8:O 1 |
| 9 |
11 |
1 |
OC1CCCC(O)C1 |
Oc1cccc(O)c1 |
O.O.O.O |
0:C 11:O 1.1:C 10:O 1.3:C 8:O 1.5:C 6:O 1 |
C |
1:C 0:C 1 |
| 11 |
13 |
1 |
Oc1cccc(O)c1 |
Oc1cccc(O)c1 |
C |
1:C 0:C 1 |
O |
3:C 7:O 1 |
| 13 |
1004 |
1 |
Oc1cccc(O)c1O |
Oc1cccc(O)c1O |
|
|
C.C.C.O |
4:C 12:O 1.10:O 11:C 1.8:O 9:C 1.1:O 0:C 1 |
| 17 |
87 |
1 |
O=C(O)C=Cc1ccccc1 |
O=C(O)C=Cc1ccccc1 |
O |
2:C 11:O 1 |
|
|
| 19 |
556 |
1 |
CCc1ccccc1 |
CCc1ccccc1 |
O.O |
7:C 8:O 2.7:C 9:O 1 |
Cl.Cl.N |
7:C 8:Cl 1.6:C 9:Cl 1.1:C 10:N 1 |
| 25 |
26 |
1 |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
C.O |
6:C 7:C 1.6:C 8:O 1 |
|
|
| 26 |
27 |
0 |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
|
|
|
|
| 27 |
219 |
3 |
CNCOc1ccccc1 |
CNCOc1ccccc1 |
CC.O.C.O=CO.Cl.Cl.Cl |
13:C 19:Cl 1.16:C 17:Cl 1.14:C 18:Cl 1.5:C 6:C 1.5:C 7:C 1.2:C 1:C 1.2:C 3:O 2 |
C.CNC.O |
1:C 0:C 1.6:C 7:N 1.11:C 12:O 2 |
| 46 |
451 |
1 |
c1ccc2ocnc2c1 |
C1CCC2OCNC2C1 |
|
|
Cl.O |
5:C 6:Cl 1.8:C 9:O 2 |
| 84 |
86 |
1 |
O=C(O)c1ccc(O)c(O)c1 |
O=C(O)c1ccc(O)c(O)c1 |
|
|
O |
5:C 6:O 1 |
| 86 |
90 |
1 |
O=C(O)c1ccc(O)c(O)c1 |
O=C(O)c1ccc(O)c(O)c1 |
O |
3:C 8:O 1 |
C |
1:O 0:C 1 |
| 87 |
1014 |
2 |
O=C(O)C=Cc1ccccc1 |
O=C(O)C=Cc1ccccc1 |
|
|
CO.O |
7:C 8:O 1.2:C 1:O 1 |
| 90 |
99 |
2 |
O=Cc1ccccc1 |
O=Cc1ccccc1 |
CO.O.O |
7:C 8:O 1.2:C 1:O 1.9:C 11:O 1 |
N |
6:C 8:N 1 |
| 96 |
97 |
1 |
CNC(C)=O |
CNC(C)=O |
|
|
C |
1:C 0:C 1 |
| 97 |
98 |
1 |
CNC(C)=O |
CNC(C)=O |
C |
1:C 0:C 1 |
C.C |
4:N 6:C 1.1:C 0:C 1 |
| 98 |
116 |
1 |
CC(=O)N(C)C |
CC(=O)N(C)C |
C |
1:C 0:C 1 |
C.C |
1:C 0:C 1.3:C 4:C 1 |
| 99 |
410 |
0 |
NC(=O)c1ccccc1 |
NC(=O)c1ccccc1 |
|
|
|
|
| 100 |
380 |
1 |
N=Cc1ccccc1 |
N=Cc1ccccc1 |
C.O |
1:N 0:C 1.2:C 9:O 1 |
N.N |
6:C 8:N 1.2:C 9:N 1 |
| 116 |
361 |
5 |
C=O |
C=O |
CCNCC.C |
5:C 2:N 1.5:C 7:C 1 |
C1CNC1.O |
4:C 3:C 1.4:C 6:O 1 |
| 125 |
496 |
5 |
O=C(O)c1ccccc1C(=O)O |
O=C(O)C1CCCCC1C(=O)O |
CCCCC.CCCCC |
16:O 17:C 1.5:O 4:C 1 |
C.C.O |
1:C 0:C 1.2:C 11:O 1.5:C 11:O 1.6:C 7:C 1 |
| 129 |
176 |
3 |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 |
|
|
CCC |
3:C 2:C 1 |
| 135 |
148 |
3 |
CCC(Cn1cncn1)c1ccc(Cl)cc1 |
CCC(Cn1cncn1)c1ccc(Cl)cc1 |
C1CC1.O |
1:C 2:C 1.5:C 19:O 1 |
CC.C#N |
2:C 1:C 1.4:C 5:C 1 |
| 140 |
209 |
4 |
CCO[PH](=O)Oc1ccccc1 |
CCO[PH](=O)Oc1ccccc1 |
CC(C)N.C.CS |
3:P 5:N 1.13:C 17:S 1.14:C 15:C 1 |
CCCS.Cl.Br |
4:P 3:S 1.13:C 17:Br 1.15:C 16:Cl 1 |
| 144 |
236 |
3 |
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C |
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C |
CCC |
3:N 1:C 1 |
|
|
| 148 |
172 |
2 |
CCCCC(Cn1cncn1)c1ccc(Cl)cc1 |
CCCCC(Cn1cncn1)c1ccc(Cl)cc1 |
C#N |
4:C 5:C 1 |
Cl.O |
4:C 19:O 1.16:C 17:Cl 1 |
| 164 |
181 |
1 |
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1 |
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1 |
Cl |
12:C 13:Cl 1 |
|
|
| 168 |
243 |
6 |
c1ccc(Cc2ccccc2)cc1 |
c1ccc(Cc2ccccc2)cc1 |
Cl.c1cncnc1.O.Cl |
3:C 21:Cl 1.6:C 14:C 1.6:C 20:O 1.10:C 13:Cl 1 |
C.O.C.CO.Br.CO.CO.CO |
3:C 23:O 1.4:C 21:O 1.5:C 19:O 1.1:C 0:C 1.7:C 8:O 2.10:C 11:C 1.12:C 18:Br 1.15:C 16:O 1 |
| 169 |
177 |
6 |
CC(CCc1ccc(Cl)cc1)Cn1cncn1 |
CC(CCc1ccc(Cl)cc1)Cn1cncn1 |
c1ccccc1.N |
16:C 17:N 3.6:C 3:C 1 |
C.C.C.O |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.4:C 20:O 1 |
| 172 |
201 |
1 |
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl |
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl |
C.O |
1:C 0:C 1.4:C 19:O 1 |
|
|
| 173 |
311 |
5 |
CCc1ccccc1 |
CCc1ccccc1 |
C=CCO.c1cncn1.Cl.Cl |
5:C 6:N 1.4:C 3:O 1.14:C 18:Cl 1.16:C 17:Cl 1 |
C.C.CNC(=O)O |
1:C 2:C 1.5:C 6:C 1.8:C 10:O 1 |
| 176 |
302 |
6 |
c1ccc(C2OCCO2)cc1 |
c1ccc(C2OCCO2)cc1 |
CCC.Cn1cncn1.Cl.Cl |
16:C 20:Cl 1.18:C 19:Cl 1.6:C 7:C 1.3:C 2:C 1 |
CNC(=O)O |
5:C 4:O 1 |
| 177 |
200 |
6 |
CC(C)(C)C(O)CCc1ccc(Cl)cc1 |
CC(C)(C)C(O)CCc1ccc(Cl)cc1 |
Cn1cncn1 |
4:C 14:C 1 |
c1ncnn1 |
5:C 14:N 1 |
| 178 |
589 |
6 |
OCCc1ccccc1 |
OCCC1CCCCC1 |
Cn1cncn1.FC(F)C(F)F.Cl.Cl |
20:C 21:Cl 1.18:C 22:Cl 1.3:C 4:C 1.11:O 12:C 1 |
O.CN |
3:C 10:C 1.7:C 8:O 2 |
| 179 |
737 |
5 |
c1ccc2scnc2c1 |
c1ccc2scnc2c1 |
C.cnn |
1:C 0:C 1.7:N 8:C 12.11:C 10:N 12 |
OC(F)(F)F.N |
5:C 6:O 1.12:C 13:N 1 |
| 181 |
782 |
5 |
CC=Cc1ccccc1 |
CC=Cc1ccccc1 |
CC(C)C.Cl.c1ncnn1.O |
4:C 1:C 1.4:C 19:O 1.5:C 14:N 1.10:C 13:Cl 1 |
CC(C)C.N.NC=S.O.CC(C)C |
9:C 10:N 3.8:C 11:C 1.4:C 1:C 1.16:C 17:O 1.15:C 18:C 1 |
| 186 |
639 |
3 |
O=C(Nc1ccccc1)C1CCCCC1 |
O=C(Nc1ccccc1)c1ccccc1 |
C.Cl.Cl.O |
1:C 0:C 1.13:C 18:O 1.14:C 17:Cl 1.15:C 16:Cl 1 |
Cl.O=[NH+][O-] |
11:C 16:N 1.14:C 15:Cl 1 |
| 200 |
329 |
5 |
CCCc1ccccc1 |
CCCc1ccccc1 |
CC(C)C.Cl.c1ncnn1.O |
4:C 1:C 1.4:C 19:O 1.5:C 14:N 1.10:C 13:Cl 1 |
C.CNC(=O)O |
2:C 3:C 1.9:C 10:O 1 |
| 201 |
311 |
5 |
CC(C)c1ccccc1 |
CC(C)c1ccccc1 |
CC.c1ncnn1.Cl.Cl |
2:C 1:C 1.4:C 5:N 1.13:C 17:Cl 1.15:C 16:Cl 1 |
C.CNC(=O)O |
5:C 6:C 1.8:C 10:O 1 |
| 209 |
236 |
6 |
COPOc1ccccc1 |
COPOc1ccccc1 |
CCCS.O.C.Cl.Br |
4:P 3:S 1.4:P 5:O 2.7:C 8:C 1.13:C 17:Br 1.15:C 16:Cl 1 |
CC(C)OC=O.S.N |
13:P 14:S 2.13:P 15:N 1.6:C 4:C 1 |
| 214 |
731 |
5 |
Cc1ccc(N[SH](=O)=O)cc1 |
Cc1ccc(N[SH](=O)=O)cc1 |
FC(S)(Cl)Cl.CNC |
7:N 8:S 1.13:S 16:N 1 |
CNC(C)C.C.O |
5:C 4:C 1.5:C 17:O 1.13:S 16:C 1 |
| 219 |
309 |
1 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 |
|
|
C |
5:C 6:C 1 |
| 229 |
482 |
1 |
CCN(CC)Cc1ccccc1 |
CCN(CC)Cc1ccccc1 |
O.C |
5:C 6:O 2.11:C 12:C 1 |
Cl.Br |
4:C 5:Cl 1.12:C 13:Br 1 |
| 236 |
276 |
5 |
Cc1ccccc1O |
Cc1ccccc1O |
CC(C)O.O.CO[PH](N)=S |
12:O 13:P 1.4:C 3:O 1.4:C 5:O 2 |
C.C.CNC=O |
1:C 0:C 1.3:C 4:C 1.9:O 10:C 1 |
| 243 |
935 |
2 |
COc1cc(O)ccc1C(=O)c1ccccc1 |
COc1cc(O)ccc1C(=O)c1ccccc1 |
C.C.CO.Br.CO.C |
4:C 21:O 1.1:C 0:C 1.10:C 11:C 1.12:C 18:Br 1.15:C 16:O 1.23:O 24:C 1 |
O |
6:C 16:O 1 |
| 248 |
284 |
1 |
COC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 |
COC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 |
C |
1:C 0:C 1 |
C |
1:C 0:C 1 |
| 257 |
268 |
4 |
CNC(=O)Oc1ccccc1 |
CNC(=O)Oc1ccccc1 |
cccc |
9:C 10:C 12.14:C 13:C 12 |
CC(C)O |
4:C 3:O 1 |
| 268 |
1004 |
2 |
COc1ccccc1OC |
COc1ccccc1OC |
C.C.O.CN |
1:C 0:C 1.1:C 2:C 1.11:C 12:O 2.11:C 13:N 1 |
CO.O |
4:C 12:O 1.6:C 10:O 1 |
| 276 |
311 |
1 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CNC(=O)Oc1cc(C)cc(C)c1 |
C |
5:C 6:C 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 277 |
482 |
4 |
CCNCc1ccccc1 |
CCNCc1ccccc1 |
C.C.O=CCCl.O.C.Cl.Cl |
1:C 0:C 1.2:C 3:C 1.2:C 4:C 1.9:C 10:O 2.13:C 19:Cl 1.14:C 15:C 1.16:C 18:Cl 1 |
CCCl.Br |
2:N 3:C 1.12:C 13:Br 1 |
| 280 |
302 |
5 |
CNC(=O)Oc1ccccc1 |
CNC(=O)Oc1ccccc1 |
CC(C)(C)O |
4:C 3:C 1.9:C 10:O 1 |
C1COCO1 |
10:C 11:C 1 |
| 284 |
302 |
6 |
NC(=O)Oc1ccccc1 |
NC(=O)Oc1ccccc1 |
CCOC(N)=O.c1ccccc1 |
15:N 16:C 1.6:C 5:N 1 |
C.C1COCO1 |
1:N 0:C 1.10:C 11:C 1 |
| 291 |
530 |
6 |
OC(c1ccccc1)c1ccccc1 |
OC(c1ccccc1)c1ccccc1 |
Cn1cncn1.F.F |
6:C 7:C 1.3:C 21:F 1.16:C 19:F 1 |
CCN(C)C |
5:O 4:C 1 |
| 296 |
515 |
6 |
COCc1ccccc1 |
COCc1ccccc1 |
CCON.CO.Cl.CO.O.c1ccccc1 |
4:C 3:N 2.6:C 14:O 1.9:C 13:Cl 1.10:C 11:O 1.17:C 18:O 2.17:C 19:C 1 |
C.c1ccncc1.CN(C)C |
1:C 0:C 1.1:C 8:C 1.15:C 16:C 1 |
| 299 |
411 |
6 |
c1ccc(Oc2ccccc2)cc1 |
c1ccc(Oc2ccccc2)cc1 |
CN(C)C(N)=O.Cl |
6:C 5:N 1.16:C 19:Cl 1 |
CCCCN.N[SH](=O)=O.O=CO |
7:C 22:C 1.5:C 4:N 1.9:C 18:S 1 |
| 300 |
350 |
5 |
NC1CCCCCCC1 |
NC1CCCCCCC1 |
CN(C)C=O |
5:N 3:C 1 |
C.C |
1:C 2:C 1.7:C 6:C 1.3:C 2:C 1.5:C 6:C 1 |
| 302 |
307 |
5 |
CNC(=O)Oc1ccccc1 |
CNC(=O)Oc1ccccc1 |
C1COCO1 |
10:C 11:C 1 |
C.C.CS |
1:C 0:C 1.5:C 6:C 1.7:C 8:S 1 |
| 305 |
309 |
5 |
Cc1cccc(C)c1N(C)C |
Cc1cccc(C)c1N(C)C |
C.COC=O.O.c1ccoc1 |
9:C 10:C 1.9:C 11:C 1.15:C 16:O 2.15:C 17:C 1 |
CNC(=O)O |
3:C 11:O 1 |
| 307 |
311 |
2 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CS |
7:C 8:S 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 309 |
311 |
3 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CNC |
7:C 8:N 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 311 |
815 |
3 |
COc1ccccc1 |
COC1CCCCC1 |
CCC.C.O.CN |
3:C 1:C 1.5:C 6:C 1.11:C 12:O 2.11:C 13:N 1 |
CCC.C.S.S |
3:C 4:C 1.2:C 1:C 1.6:C 7:C 1.5:C 4:C 1.11:C 12:S 2.11:C 13:S 1 |
| 325 |
794 |
6 |
CC=C(c1ccccc1)c1ccc(OC)cc1 |
CC=C(c1ccccc1)c1ccc(OC)cc1 |
CO.O.C1COCCN1.Cl |
7:C 8:O 1.12:C 13:O 2.12:C 14:N 1.23:C 26:Cl 1 |
C.CN(C)C.c1ccccc1 |
17:C 18:C 1.2:C 22:C 1.1:C 0:C 1 |
| 329 |
969 |
2 |
CCc1ccccc1OC |
CCc1ccccc1OC |
C.C.O.CN |
1:C 0:C 1.2:C 3:C 1.11:C 12:O 2.11:C 13:N 1 |
O.CO.O |
1:C 2:O 2.4:C 13:O 1.6:C 11:O 1 |
| 330 |
348 |
6 |
CC(C)Cc1ccccc1 |
CC(C)Cc1ccccc1 |
CC(C)C.C1CCNCC1 |
6:C 9:C 1.13:C 14:N 1 |
O.O.O.N |
1:C 13:N 1.6:C 9:O 1.10:C 11:O 2.10:C 12:O 1 |
| 332 |
351 |
4 |
CNCCNCc1ccccc1 |
CNCCNCc1ccccc1 |
CCC.O.C.C.O.CC(C)O |
17:C 18:O 2.17:C 19:O 1.3:C 1:C 1.4:C 5:O 2.7:C 8:C 1.12:C 13:C 1 |
C.CC.O.CC(N)=O |
1:C 0:C 1.2:N 3:C 1.8:C 9:O 2.13:C 16:N 1 |
| 333 |
737 |
5 |
Nc1nc2ccccc2s1 |
Nc1nc2ccccc2s1 |
CNC=O.C |
4:N 2:C 1.4:N 5:C 1 |
OC(F)(F)F |
5:C 6:O 1 |
| 338 |
410 |
6 |
NC=O |
NC=O |
CCCO.CCCN(C)C |
4:C 3:O 1.6:N 7:C 1 |
c1ccccc1 |
6:C 3:C 1 |
| 348 |
645 |
0 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
|
|
|
|
| 350 |
380 |
4 |
NC1CCCCC1 |
Nc1ccccc1 |
CC(C)C |
1:C 2:C 1.7:C 9:C 1.5:C 4:C 1 |
N=CN |
5:C 6:C 1 |
| 351 |
702 |
3 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 |
CC=O |
16:N 17:C 1 |
|
|
| 361 |
410 |
6 |
C=O |
C=O |
C1CNC1.O |
4:C 3:C 1.4:C 6:O 1 |
c1ccccc1.N |
6:C 3:C 1.6:C 8:N 1 |
| 380 |
410 |
1 |
NCc1ccccc1 |
NCc1ccccc1 |
N.N |
2:C 9:N 1.6:C 7:N 2 |
O |
6:C 7:O 2 |
| 385 |
412 |
4 |
CC(CN)c1ccc(Cl)cc1 |
CC(CN)c1ccc(Cl)cc1 |
O=[SH](=O)O.O |
6:C 14:O 1.9:C 10:S 1 |
O=CO |
7:C 8:C 1 |
| 388 |
400 |
6 |
CC |
CC |
CCN=C(N)S |
1:C 2:C 1.1:C 7:S 1 |
C#CCO.O.CCCN(C)C |
4:C 3:O 1.4:C 5:O 2.6:C 7:C 2.6:C 12:C 1 |
| 398 |
410 |
4 |
Cc1ccccc1 |
Cc1ccccc1 |
CN.O=[SH](=O)F |
2:C 9:S 1.6:C 7:C 1 |
O.N |
6:C 7:O 2.6:C 8:N 1 |
| 400 |
842 |
2 |
COC(=O)C1=CCCN(C)C1 |
COC(=O)C1=CCCN(C)C1 |
C#C |
2:C 1:C 1 |
|
|
| 410 |
429 |
1 |
NCc1ccccc1 |
NCc1ccccc1 |
O |
6:C 7:O 2 |
N |
6:C 7:N 2 |
| 411 |
669 |
4 |
Nc1ccccc1Oc1ccccc1 |
Nc1ccccc1Oc1ccccc1 |
CCCC.N[SH](=O)=O.O=CO |
4:N 3:C 1.7:C 22:C 1.9:C 18:S 1 |
C[SH](=O)=O.O=[NH+][O-] |
4:N 1:S 1.8:C 18:N 1 |
| 412 |
472 |
2 |
O=C(O)CCc1ccc(Cl)cc1 |
O=C(O)CCc1ccc(Cl)cc1 |
CN |
6:C 11:C 1 |
N |
7:C 11:N 1 |
| 415 |
546 |
1 |
CCNC(C)Cc1ccccc1 |
CCNC(C)Cc1ccccc1 |
O.Cl.C.C |
12:C 14:C 1.12:C 15:C 1.2:C 3:O 2.8:C 10:Cl 1 |
C |
1:C 0:C 3 |
| 427 |
429 |
3 |
NCc1ccccc1 |
NCc1ccccc1 |
C1CN1.O=[NH+][O-].O=[NH+][O-].O |
8:C 9:N 1.6:C 12:N 1.3:C 2:N 1.15:C 16:O 2 |
N |
6:C 7:N 2 |
| 429 |
556 |
1 |
NCc1ccccc1 |
NCc1ccccc1 |
N |
6:C 7:N 2 |
C.Cl.Cl |
7:C 8:Cl 1.6:C 9:Cl 1.1:C 0:C 1 |
| 450 |
486 |
3 |
CCOC(=O)COc1ccc(Cl)cc1 |
CCOC(=O)COc1ccc(Cl)cc1 |
CNC |
3:C 1:N 1 |
C.C |
5:C 6:C 1.5:C 7:C 1 |
| 451 |
464 |
4 |
c1ccccc1 |
c1ccccc1 |
Cl.[nH]c(=O)o |
2:C 10:O 12.3:C 7:N 12.5:C 6:Cl 1 |
O=CO.Cl[Hg] |
2:C 9:Hg 1.5:C 6:C 1 |
| 457 |
530 |
6 |
CCOC(c1ccccc1)c1ccccc1 |
CCOC(c1ccccc1)c1ccccc1 |
C.Cl.CN1CCCC1 |
17:C 18:C 1.1:C 0:C 1.11:C 14:Cl 1 |
CNC |
3:C 1:N 1 |
| 464 |
556 |
2 |
Cc1ccccc1 |
Cc1ccccc1 |
O.O.Cl[Hg] |
2:C 9:Hg 1.6:C 7:O 2.6:C 8:O 1 |
C.Cl.Cl.N |
6:C 9:Cl 1.7:C 8:Cl 1.1:C 0:C 1.1:C 10:N 1 |
| 472 |
491 |
1 |
NC(Cc1ccc(Cl)cc1)C(=O)O |
NC(Cc1ccc(Cl)cc1)C(=O)O |
|
|
C |
1:O 0:C 1 |
| 482 |
544 |
2 |
CCN(CC)Cc1ccccc1 |
CCN(CC)Cc1ccccc1 |
Cl.Br |
4:C 5:Cl 1.12:C 13:Br 1 |
O.CO.O |
5:C 6:O 2.10:C 15:O 1.11:C 13:O 1 |
| 486 |
630 |
3 |
CCOc1ccccc1 |
CCOc1ccccc1 |
CCO.O.C.C.Cl |
12:C 15:Cl 1.5:C 6:C 1.5:C 7:C 1.3:C 2:O 1.3:C 4:O 2 |
C.C.C.N |
1:C 0:C 1.5:C 6:C 1.10:C 11:C 1.10:C 12:N 1 |
| 489 |
593 |
3 |
c1ccc2nnccc2c1 |
c1ccc2cnncc2c1 |
CC.O.O=CO.OCO |
6:C 16:O 1.9:C 10:O 2.11:C 12:C 1.2:N 1:C 1.5:C 18:O 1 |
NN |
9:C 10:N 1 |
| 491 |
540 |
1 |
NC(Cc1ccccc1)C(=O)O |
NC(Cc1ccccc1)C(=O)O |
C.Cl |
1:O 0:C 1.9:C 12:Cl 1 |
O.O |
3:C 12:O 1.2:C 13:O 1 |
| 496 |
556 |
3 |
CC1CCCCC1 |
Cc1ccccc1 |
C.O=CO.O.O=CO |
1:C 12:C 1.2:C 11:O 1.5:C 11:O 1.6:C 7:C 1.6:C 8:C 1 |
C.Cl.Cl.N |
1:C 0:C 1.1:C 10:N 1.6:C 9:Cl 1.7:C 8:Cl 1 |
| 515 |
517 |
6 |
NA |
CC |
C.ccccc.c1ccncc1.CN(C)CCO |
1:C 0:C 1.1:C 8:C 1.1:C 14:O 1.2:C 3:C 12.2:C 7:C 12 |
C.CCC=[NH+][O-] |
1:C 2:C 1.1:C 3:C 1.1:C 6:N 1 |
| 517 |
589 |
5 |
CC |
CC |
C.CCC=[NH+][O-] |
1:C 2:C 1.1:C 3:C 1.1:C 6:N 1 |
CCCCC.O=CO.CN |
6:C 7:C 1.3:C 2:C 1.3:C 4:C 1.3:C 10:C 1 |
| 520 |
630 |
5 |
COc1ccccc1 |
COc1ccccc1 |
C1CC1.C1=NCCN1 |
4:C 6:C 1.10:C 11:C 1 |
C.C.CCN |
1:C 0:C 1.5:C 6:C 1.9:C 10:C 1 |
| 530 |
540 |
6 |
Cc1ccccc1 |
Cc1ccccc1 |
CN(C)CCO.c1ccccc1 |
6:C 5:O 1.6:C 13:C 1 |
NCC(=O)O.O.O |
2:C 13:O 1.3:C 12:O 1.6:C 7:C 1 |
| 537 |
742 |
6 |
Oc1ccc(C2CCNC2)cc1 |
Oc1ccc(C2CCNC2)cc1 |
c1ccccc1.C1CCCC1.ncncN |
6:O 3:C 1.22:C 23:C 12.21:C 27:N 12.15:N 16:C 1 |
C.OC1CCCC1.O |
1:O 0:C 1.7:C 8:O 1.16:C 17:O 2 |
| 540 |
622 |
1 |
NC(Cc1ccc(O)cc1)C(=O)O |
NC(Cc1ccc(O)cc1)C(=O)O |
O |
3:C 12:O 1 |
I |
3:C 12:I 1 |
| 543 |
623 |
3 |
CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O |
CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O |
CCC |
3:C 2:C 1 |
|
|
| 544 |
556 |
2 |
NCc1ccccc1 |
NCc1ccccc1 |
CC.CC.O.CO.O |
5:C 6:O 2.10:C 15:O 1.11:C 13:O 1.2:N 1:C 1.2:N 3:C 1 |
C.Cl.Cl |
1:C 0:C 1.6:C 9:Cl 1.7:C 8:Cl 1 |
| 546 |
621 |
1 |
CCNC(C)Cc1ccccc1 |
CCNC(C)Cc1ccccc1 |
C |
1:C 0:C 3 |
C.O.O.O.C |
14:C 16:C 1.1:C 0:C 1.3:C 12:O 1.7:C 11:O 1.8:C 10:O 1 |
| 548 |
621 |
3 |
CCNCCc1ccc(O)c(O)c1 |
CCNCCc1ccc(O)c(O)c1 |
C.CCC |
1:C 0:C 1.3:N 4:C 1 |
CC.O.C |
14:C 16:C 1.2:C 1:C 1.3:C 12:O 1 |
| 556 |
1008 |
1 |
NCc1ccccc1 |
NCc1ccccc1 |
C.Cl.Cl |
1:C 0:C 1.6:C 9:Cl 1.7:C 8:Cl 1 |
C |
1:N 0:C 1 |
| 564 |
589 |
5 |
CCc1ccccc1 |
CCC1CCCCC1 |
CCCOC.NCCON.FC(F)F |
15:C 18:C 1.6:C 7:N 2.5:C 4:C 1 |
O.O.CN |
3:C 10:C 1.7:C 8:O 2.7:C 9:O 1 |
| 573 |
661 |
3 |
[N+]c1ccccc1 |
[NH3+]c1ccccc1 |
CC.C.C.O |
2:N 1:C 1.2:N 3:C 1.2:N 4:C 1.9:C 11:O 1 |
c[nH]n.[OH-].O |
9:N 10:O 1.9:N 11:O 2.6:C 5:N 12.2:C 3:C 12 |
| 589 |
969 |
2 |
CCC1CCCCC1 |
CCc1ccccc1 |
O.O.CN |
3:C 10:C 1.7:C 8:O 2.7:C 9:O 1 |
O.CO.CO.O |
6:C 11:O 1.4:C 13:O 1.8:C 9:O 1.1:C 2:O 2 |
| 593 |
602 |
6 |
c1ccccc1 |
c1ccccc1 |
cnncNN |
3:C 9:C 12.4:C 6:C 12 |
NCN[SH](=O)=O.N[SH](=O)=O.Cl |
1:C 16:Cl 1.2:C 12:S 1.4:C 9:S 1.5:C 6:N 1 |
| 595 |
661 |
5 |
c1ccn2nccc2c1 |
c1ccc2n[nH]cc2c1 |
CCC.CC(C)C=O |
4:C 12:C 1.3:C 1:C 1 |
O=[NH+][O-] |
7:C 9:N 1 |
| 602 |
607 |
6 |
c1ccccc1 |
c1ccccc1 |
NCN[SH](=O)=O.N[SH](=O)=O.Cl |
1:C 16:Cl 1.2:C 12:S 1.4:C 9:S 1.5:C 6:N 1 |
I.CN=C(N)N |
2:C 7:C 1.4:C 6:I 1 |
| 607 |
716 |
3 |
NCc1ccccc1 |
NCc1ccccc1 |
I.NCN |
4:C 6:I 1.8:N 9:C 2 |
C#CC.C |
3:N 2:C 1.3:N 4:C 1 |
| 612 |
1014 |
4 |
Cc1ccccc1 |
Cc1ccccc1 |
CC(C)C.C.O=CO |
4:C 3:C 1.10:C 11:C 1.10:C 12:C 1 |
CO.O.CC(=O)O |
2:C 1:O 1.7:C 8:O 1.9:C 10:C 2 |
| 621 |
881 |
1 |
CC(C)NC(C)Cc1ccccc1 |
CC(C)NC(C)Cc1ccccc1 |
C.O.O.O |
1:C 0:C 1.3:C 12:O 1.7:C 11:O 1.8:C 10:O 1 |
I |
10:C 13:I 1 |
| 622 |
631 |
1 |
NC(Cc1ccc(O)cc1)C(=O)O |
NC(Cc1ccc(O)cc1)C(=O)O |
I |
3:C 12:I 1 |
C.C |
1:C 0:C 1.12:O 13:C 1 |
| 623 |
815 |
5 |
COc1ccc2c(c1)CCC2 |
COC1CCC2CCCC2C1 |
C.O.Cl.Cl.O=CO.C1CCCC1 |
1:C 0:C 1.1:C 18:C 1.9:C 10:O 2.6:C 12:Cl 1.7:C 11:Cl 1.14:C 15:C 1 |
C.S.S |
5:C 4:C 1.3:C 4:C 1.11:C 12:S 2.11:C 13:S 1 |
| 630 |
815 |
3 |
COc1ccccc1 |
COC1CCCCC1 |
C.C.CCN |
1:C 0:C 1.5:C 6:C 1.9:C 10:C 1 |
CCC.C.S.S |
5:C 4:C 1.6:C 7:C 1.2:C 1:C 1.3:C 4:C 1.11:C 12:S 2.11:C 13:S 1 |
| 631 |
645 |
1 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
C |
12:O 13:C 1 |
|
|
| 634 |
782 |
5 |
C=Cc1ccccc1 |
C=Cc1ccccc1 |
C.C1=NCCN1 |
1:C 0:C 1.8:C 9:C 1 |
CC(C)C.C#N.NC=S.O.CC(C)C |
4:C 1:C 1.16:C 17:O 1.15:C 18:C 1.8:C 9:C 1.8:C 11:C 1 |
| 639 |
716 |
6 |
NCc1ccccc1 |
NCc1ccccc1 |
c1ccccc1.O.Cl.O=[NH+][O-] |
6:N 3:C 1.7:C 8:O 2.11:C 16:N 1.14:C 15:Cl 1 |
C#CC.C |
3:N 2:C 1.3:N 4:C 1 |
| 645 |
668 |
1 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
|
|
O |
7:C 9:O 1 |
| 647 |
737 |
4 |
COc1ccccc1 |
COc1ccccc1 |
CNC.O.C[N+](C)C |
3:C 1:N 1.3:C 4:O 2.10:C 12:N 1 |
F.F.F.nc(N)s |
7:C 8:F 1.7:C 9:F 1.7:C 10:F 1.3:C 11:S 12.2:C 14:N 12 |
| 656 |
827 |
4 |
c1ccc(CC2=NCCN2)cc1 |
c1ccc(CC2=NCCN2)cc1 |
cccc |
3:C 2:C 12.8:C 9:C 12 |
C.C.CC(C)C |
1:C 0:C 1.5:C 6:C 1.3:C 14:C 1 |
| 658 |
702 |
5 |
CCN(CC)CCNC(=O)c1ccccc1 |
CCN(CC)CCNC(=O)c1ccccc1 |
C.C.O.CCC(=O)O |
1:C 0:C 1.5:C 6:C 1.7:C 8:O 2.9:C 10:C 1 |
N |
13:C 16:N 1 |
| 661 |
950 |
3 |
c1ccccc1 |
c1ccccc1 |
c[nH]n.O=[NH+][O-] |
2:C 3:C 12.6:C 5:N 12.7:C 9:N 1 |
C.O=CO.O.O |
1:C 0:C 1.3:C 11:O 1.5:C 10:O 1.6:C 7:C 1 |
| 668 |
881 |
3 |
CC(N)Cc1ccccc1 |
CC(N)Cc1ccccc1 |
O.O.O=CO |
1:C 11:C 1.6:C 10:O 1.7:C 9:O 1 |
CCC.I |
3:N 1:C 1.10:C 13:I 1 |
| 669 |
737 |
6 |
Oc1ccccc1 |
Oc1ccccc1 |
CS(N)(=O)=O.c1ccccc1.O=[NH+][O-] |
5:C 4:N 1.8:C 18:N 1.11:O 12:C 1 |
FC(F)F.nc(N)s |
2:C 14:N 12.3:C 11:S 12.6:O 7:C 1 |
| 674 |
771 |
6 |
CCOC(=O)C1CCCCC1 |
CCOC(=O)c1ccccc1 |
c1ccccc1.C1COCCN1 |
16:C 17:N 1.6:C 3:C 1 |
CCNCC.CO.N.Cl |
5:C 2:N 1.12:C 19:Cl 1.13:C 18:N 1.15:C 16:O 1 |
| 702 |
758 |
4 |
CCN(CC)CCNC(=O)c1ccccc1 |
CCN(CC)CCNC(=O)c1ccccc1 |
N |
13:C 16:N 1 |
CO.C[SH](=O)=O |
12:C 18:S 1.15:C 16:O 1 |
| 716 |
1008 |
2 |
CNCc1ccccc1 |
CNCc1ccccc1 |
C#C.C |
2:C 1:C 1.3:N 4:C 1 |
|
|
| 725 |
935 |
3 |
O=C(c1ccccc1)c1ccc(O)cc1 |
O=C(c1ccccc1)c1ccc(O)cc1 |
O.O=[NH+][O-].F |
10:C 16:N 1.12:C 14:O 1.3:C 19:F 1 |
CO.O |
2:C 1:O 1.6:C 16:O 1 |
| 731 |
751 |
5 |
CC(C)NCC(O)c1ccccc1 |
CC(C)NCC(O)c1ccccc1 |
CS(N)(=O)=O |
9:C 12:N 1 |
C.CO.O |
1:C 3:C 1.10:C 15:O 1.11:C 13:C 1 |
| 737 |
815 |
4 |
COc1ccccc1 |
COC1CCCCC1 |
F.F.F.nc(N)s |
2:C 14:N 12.3:C 11:S 12.7:C 8:F 1.7:C 9:F 1.7:C 10:F 1 |
CCC.C.S.S |
5:C 4:C 1.6:C 7:C 1.2:C 1:C 1.3:C 4:C 1.11:C 12:S 2.11:C 13:S 1 |
| 742 |
756 |
6 |
COc1ccccc1 |
COc1ccccc1 |
OC1CCCC1.O=C1CCCN1 |
5:C 14:C 1.7:C 8:O 1 |
C1CNCCN1 |
7:C 8:N 1 |
| 751 |
760 |
2 |
CC(C)(C)NCC(O)c1ccccc1 |
CC(C)(C)NCC(O)c1ccccc1 |
CO.O |
10:C 15:O 1.11:C 13:C 1 |
O.O |
9:C 14:O 1.11:C 13:O 1 |
| 756 |
792 |
6 |
c1ccccc1 |
c1ccccc1 |
CO.C1CNCCN1 |
2:C 1:O 1.7:C 8:N 1 |
FC(F)F.c1cncn1 |
3:C 10:N 1.4:C 6:C 1 |
| 758 |
1008 |
6 |
CNCc1ccccc1 |
CNCc1ccccc1 |
CCN(C)CC.O.CO.C[SH](=O)=O |
6:C 5:C 1.8:C 9:O 2.12:C 18:S 1.15:C 16:O 1 |
|
|
| 759 |
881 |
6 |
CCCc1ccccc1 |
CCCc1ccccc1 |
C1CCNCC1.C1CCCCC1.O |
8:C 9:N 1.6:C 15:C 1.6:C 21:O 1 |
CC(C)N.I |
4:C 3:N 1.10:C 13:I 1 |
| 760 |
769 |
1 |
CC(C)(C)NCC(O)c1ccccc1 |
CC(C)(C)NCC(O)c1ccccc1 |
O.O |
9:C 14:O 1.11:C 13:O 1 |
Cl |
12:C 13:Cl 1 |
| 762 |
782 |
6 |
CC=Cc1ccccc1 |
CC=Cc1ccccc1 |
C.C1CCNC1.c1ccncc1 |
7:C 15:C 1.9:C 10:N 1.1:C 0:C 1 |
CC(C)C.N.NC=S.O.CC(C)C |
4:C 1:C 1.8:C 11:C 1.9:C 10:N 3.15:C 18:C 1.16:C 17:O 1 |
| 769 |
881 |
1 |
CC(C)NCCc1ccccc1 |
CC(C)NCCc1ccccc1 |
C.Cl.O |
1:C 3:C 1.6:C 14:O 1.12:C 13:Cl 1 |
C.I |
4:C 5:C 1.10:C 13:I 1 |
| 771 |
800 |
4 |
CN(C)CCOC(=O)c1ccc(N)cc1 |
CN(C)CCOC(=O)c1ccc(N)cc1 |
C.C.CO.Cl |
12:C 19:Cl 1.15:C 16:O 1.1:C 0:C 1.3:C 4:C 1 |
CCCC |
4:N 3:C 1 |
| 782 |
805 |
4 |
N#CC(=Cc1ccc(O)cc1)C(N)=S |
N#CC(=Cc1ccc(O)cc1)C(N)=S |
CC(C)C.CC(C)C |
4:C 1:C 1.15:C 18:C 1 |
O |
3:C 13:O 1 |
| 792 |
815 |
5 |
c1ccccc1 |
C1CCCCC1 |
FC(F)F.c1cncn1 |
3:C 10:N 1.4:C 6:C 1 |
CCC.C.OC(=S)S |
2:C 1:C 1.3:C 4:C 1.8:C 10:O 1.5:C 4:C 1.6:C 7:C 1 |
| 794 |
805 |
6 |
CC=Cc1ccc(O)cc1 |
CC=Cc1ccc(O)cc1 |
C.c1ccccc1.CCN(C)C.c1ccccc1 |
3:C 4:C 1.2:C 22:C 1.1:C 0:C 1.16:O 17:C 1 |
N.NC=S.O |
3:C 13:O 1.7:C 10:C 1.8:C 9:N 3 |
| 800 |
894 |
5 |
OCc1ccccc1 |
OCc1ccccc1 |
CCCCN.O.CCN(C)C |
11:C 12:O 2.5:C 4:N 1.13:O 14:C 1 |
CNC(C)C.O.O |
5:C 4:C 1.9:C 13:O 1.10:C 12:O 1 |
| 805 |
1014 |
3 |
CC=Cc1ccc(O)c(O)c1 |
CC=Cc1ccc(O)c(O)c1 |
N.NC=S |
7:C 10:C 1.8:C 9:N 3 |
C.O.O |
1:O 0:C 1.11:C 12:O 2.11:C 13:O 1 |
| 815 |
950 |
3 |
OC1CCCCC1 |
Oc1ccccc1 |
CCC.C.S=CS |
3:C 4:C 1.5:C 4:C 1.6:C 7:C 1.2:C 1:C 1.10:O 11:C 1 |
C.O=CO.O |
1:C 0:C 1.5:C 10:O 1.6:C 7:C 1 |
| 827 |
950 |
5 |
Cc1ccccc1C |
Cc1ccccc1C |
C.C1=NCCN1.CC(C)C |
3:C 14:C 1.5:C 6:C 1.8:C 9:C 1 |
O.O.O.O |
3:C 11:O 1.5:C 10:O 1.7:C 8:O 2.7:C 9:O 1 |
| 831 |
835 |
6 |
Cc1ccccc1 |
Cc1ccccc1 |
CCN(C)C.Br.c1ccncc1 |
9:C 12:Br 1.5:C 4:C 2.5:C 13:C 1 |
CO.O.O=C1CCCN1 |
2:C 1:O 1.8:C 9:O 2.8:C 10:N 1 |
| 835 |
845 |
6 |
Cc1ccccc1 |
Cc1ccccc1 |
CO.O.O=C1CCCN1 |
2:C 1:O 1.8:C 9:O 2.8:C 10:N 1 |
CCS(N)(=O)=O.C1CCCCC1.c1c[nH]cn1 |
6:C 5:N 1.12:C 13:C 2.12:C 19:C 1 |
| 842 |
1008 |
6 |
CC |
NA |
CCCN(C)C.O.CO |
7:C 8:O 2.7:C 9:O 1.5:C 4:C 2.5:C 6:C 1 |
CN.ccccc |
2:C 1:N 1.3:C 4:C 12.3:C 8:C 12 |
| 844 |
950 |
4 |
c1ccccc1 |
c1ccccc1 |
nnnN |
3:C 8:N 12.4:C 6:N 12 |
C.O=CO.O.O |
1:C 0:C 1.3:C 11:O 1.5:C 10:O 1.6:C 7:C 1 |
| 845 |
850 |
6 |
Cc1ccccc1 |
Cc1ccccc1 |
CCS(N)(=O)=O.C1CCCCC1.c1c[nH]cn1 |
12:C 13:C 2.12:C 19:C 1.6:C 5:N 1 |
C1CCNCC1.O.OCCO |
6:C 3:N 1.6:C 7:O 2.11:C 17:O 1.12:C 14:O 1 |
| 850 |
875 |
6 |
O=Cc1ccccc1 |
O=Cc1ccccc1 |
C1CCNCC1.OCCO |
6:C 3:N 1.11:C 17:O 1.12:C 14:O 1 |
CCC(=O)O.c1ccccc1 |
8:C 10:C 1.2:C 1:C 1 |
| 875 |
935 |
5 |
O=C(c1ccccc1)c1ccccc1 |
O=C(c1ccccc1)c1ccccc1 |
CCC(=O)O |
2:C 1:C 1 |
CO.O.O |
2:C 1:O 1.4:C 17:O 1.6:C 16:O 1 |
| 881 |
894 |
1 |
CC(C)NCCc1ccccc1 |
CC(C)NCCc1ccccc1 |
C.I |
4:C 5:C 1.10:C 13:I 1 |
O.O.O |
5:C 14:O 1.9:C 13:O 1.10:C 12:O 1 |
| 894 |
969 |
4 |
CCc1ccc(O)cc1 |
CCc1ccc(O)cc1 |
CC(C)N.O.O |
4:C 3:N 1.5:C 14:O 1.10:C 12:O 1 |
O.CO.C.O |
1:C 2:O 2.4:C 13:O 1.8:C 9:O 1.11:O 12:C 1 |
| 935 |
949 |
6 |
Cc1ccc(O)cc1 |
CC1CCC(O)CC1 |
CO.O.c1ccccc1.O |
2:C 1:O 1.6:C 16:O 1.8:C 9:O 2.8:C 10:C 1 |
C=CC(C)(C)O.C.CCCC(C)C.C |
7:C 8:C 2.11:C 12:C 1.18:C 17:C 1.18:C 19:C 1.5:C 4:C 1 |
| 949 |
950 |
6 |
CC1CCC(O)CC1C |
Cc1ccc(O)cc1C |
C=CC(C)(C)O.C.CCCC(C)C |
18:C 17:C 1.11:C 12:C 1.7:C 8:C 2.5:C 4:C 1 |
O.O.O |
5:C 10:O 1.7:C 8:O 2.7:C 9:O 1 |
| 950 |
969 |
1 |
O=Cc1ccc(O)cc1O |
O=Cc1ccc(O)cc1O |
C.O |
1:C 0:C 1.7:C 9:O 1 |
C.C.C.O |
4:C 13:O 1.1:C 0:C 1.9:O 10:C 1.11:O 12:C 1 |
| 969 |
1008 |
2 |
Cc1ccccc1 |
Cc1ccccc1 |
C.O.CO.CO.O |
1:C 0:C 1.1:C 2:O 2.4:C 13:O 1.6:C 11:O 1.8:C 9:O 1 |
CN |
2:C 1:N 1 |
| 974 |
1014 |
4 |
CC=Cc1ccccc1 |
CC=Cc1ccccc1 |
OCO.CC(=O)O |
6:C 8:O 1.5:C 10:O 1.11:C 12:C 2 |
CO.O.O.O |
2:C 1:O 1.7:C 8:O 1.11:C 12:O 2.11:C 13:O 1 |
| 993 |
995 |
6 |
Oc1ccccc1 |
Oc1ccccc1 |
CC=C(C)CO.Cc(o)cc=O |
4:C 3:C 1.5:C 17:O 1.7:C 14:O 12.8:C 9:C 12 |
C=[N+](C)CC.C.OCO |
3:C 2:C 1.4:C 5:C 1.8:C 15:O 1.9:C 13:O 1.11:O 12:C 1 |
| 995 |
1004 |
5 |
COc1ccccc1 |
COc1ccccc1 |
C=[N+](C)CC.OCO |
9:C 13:O 1.8:C 15:O 1.4:C 5:C 1.3:C 2:C 1 |
CO.CO.O |
4:C 12:O 1.6:C 10:O 1.7:C 8:O 1 |
| 996 |
1004 |
6 |
c1ccccc1 |
c1ccccc1 |
C=CC(C)(C)O.ccc(=O)o |
5:C 4:C 1.7:C 8:C 12.13:C 12:O 12.15:C 16:O 1 |
CO.CO.CO.O |
2:C 1:O 1.4:C 12:O 1.6:C 10:O 1.7:C 8:O 1 |
| 1004 |
1008 |
3 |
c1ccccc1 |
c1ccccc1 |
CO.CO.CO.O |
2:C 1:O 1.4:C 12:O 1.6:C 10:O 1.7:C 8:O 1 |
CNC |
3:C 2:C 1 |
| 1008 |
1014 |
4 |
Cc1ccccc1 |
Cc1ccccc1 |
CN |
2:C 1:N 1 |
CO.O.CC(=O)O |
9:C 10:C 2.2:C 1:O 1.7:C 8:O 1 |
| 1014 |
1018 |
7 |
COc1cc(C=CC=O)ccc1O |
COc1cc(C=CC=O)ccc1O |
O |
11:C 13:O 1 |
O=C1C=CCCN1.C.CO |
17:C 21:O 1.19:O 20:C 1.7:C 9:N 1 |
| 3 |
356 |
1 |
CN1C(=O)C2NCNC2N(C)C1=O |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C |
1:N 0:C 1 |
|
|
| 12 |
57 |
6 |
C1CNCNC1 |
c1cncnc1 |
CC.c1ccccc1.O.O.O |
9:C 10:O 2.2:C 1:C 1.2:C 3:C 1.15:C 16:O 2.12:C 13:O 2 |
CC(C)=CCN.nc[nH] |
5:C 4:N 1.6:C 10:N 12.7:C 8:N 12 |
| 42 |
57 |
6 |
CNc1ncnc2[nH]cnc12 |
CNc1ncnc2nc[nH]c12 |
c1ccccc1 |
6:C 3:C 1 |
C=C(C)C |
3:C 2:C 1 |
| 57 |
463 |
5 |
Nc1ncnc2nc[nH]c12 |
NC1NCNC2NCNC12 |
CC=C(C)C |
4:N 3:C 1 |
C1CCCC1 |
5:N 3:C 1 |
| 89 |
230 |
3 |
CC1CNCNC1 |
Cc1cncnc1 |
O.O |
4:C 5:O 2.7:C 8:O 2 |
CCC.C.CCN.O |
3:C 2:C 1.5:C 6:C 1.8:C 9:N 1.13:C 14:O 1 |
| 150 |
230 |
5 |
c1cncnc1 |
c1cncnc1 |
CCC.O.ccc(c)I.CCCO |
6:C 7:C 12.4:C 5:O 2.3:N 2:C 1.13:C 14:O 1.11:C 10:C 12 |
CCCC.C.CCN.O |
4:C 3:C 1.5:C 6:C 1.8:C 9:N 1.13:C 14:O 1 |
| 158 |
206 |
6 |
CNc1nc(C)c(C)c(O)n1 |
CNc1nc(C)c(C)c(O)n1 |
CCC.C.CN(C)[SH](=O)=O |
3:C 2:C 1.14:O 15:S 1.10:C 11:C 1 |
CN(C)C=O.C |
8:O 9:C 1.14:N 16:C 1 |
| 162 |
207 |
5 |
COP(=S)(OC)Oc1cc(C)ncn1 |
COP(=S)(OC)Oc1cc(C)ncn1 |
C.C.CCC |
1:C 0:C 1.6:C 7:C 1.14:C 15:C 1 |
CCNCC |
5:C 2:N 1 |
| 206 |
230 |
5 |
CNc1nc(C)c(C)c(O)n1 |
CNc1nc(C)c(C)c(O)n1 |
CN(C)C=O.C |
8:O 9:C 1.14:N 16:C 1 |
CCC.C |
3:C 2:C 1.10:C 11:C 1 |
| 207 |
230 |
6 |
CCNc1nc(C)cc(O)n1 |
CCNc1nc(C)cc(O)n1 |
CC.CO[PH](=S)OC |
12:O 13:P 1.2:N 3:C 1 |
CCCC |
4:C 3:C 1 |
| 230 |
356 |
4 |
c1cncnc1 |
c1cncnc1 |
CCCC.C.CCN.O |
5:C 6:C 1.4:C 3:C 1.13:C 14:O 1.8:C 9:N 1 |
C.O.C.O.[nH]cn |
1:N 0:C 1.2:C 12:N 12.3:C 10:N 12.4:C 5:O 2.6:N 7:C 1.8:C 9:O 2 |
| 323 |
343 |
5 |
c1ccc2[nH]cnc2c1 |
c1ccc2[nH]cnc2c1 |
COC(N)=O |
5:C 4:N 1 |
c1cscn1 |
7:C 8:C 1 |
| 343 |
463 |
5 |
c1c[nH]cn1 |
C1CNCN1 |
cccc.c1cscn1 |
3:C 2:C 12.4:C 5:C 12.7:C 8:C 1 |
C1CCCC1.ncncN |
8:C 9:C 12.14:C 13:N 12.5:N 3:C 1 |
| 356 |
532 |
1 |
CN1C(=O)NC2NCNC2C1=O |
CN1C(=O)NC2NCNC2C1=O |
C |
1:N 0:C 1 |
C |
1:N 0:C 1 |
| 463 |
532 |
5 |
C1NCC2NCNC2N1 |
c1nc2cnc[nH]c-2n1 |
C1CCCC1.N |
5:N 3:C 1.9:C 10:N 1 |
C.O.C.O |
1:N 0:C 1.6:C 7:O 2.8:N 9:C 1.10:C 11:O 2 |
| 532 |
865 |
2 |
Cn1c(=O)[nH]c2ncn(C)c2c1=O |
CN1C(=O)NC2NCN(C)C2C1=O |
|
|
C#C.C |
12:N 13:C 1.2:C 1:C 1 |
| 533 |
587 |
5 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C1CCCC1 |
11:C 12:C 1 |
C.c1ccoc1 |
7:C 8:C 1.1:C 0:C 1 |
| 568 |
605 |
4 |
CCCn1cnc2cncnc21 |
CCCN1CNCC2NCNC21 |
CCCC.CCO.N |
4:C 3:C 1.6:C 7:C 1.14:C 15:N 1 |
C.O.C.O |
1:C 2:C 1.7:C 8:O 2.9:N 10:C 1.11:C 12:O 2 |
| 587 |
605 |
5 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C.c1ccoc1 |
7:C 8:C 1.1:C 0:C 1 |
CCC |
3:C 1:C 1 |
| 605 |
860 |
2 |
CCCn1c(=O)n(C)c(=O)c2[nH]cnc21 |
CCCN1C(=O)N(C)C(=O)C2NCNC21 |
C |
1:C 2:C 1 |
CC.C |
9:C 10:C 1.14:N 15:C 1 |
| 680 |
860 |
4 |
CCCn1c(=O)c2c(ncn2C)n(C)c1=O |
CCCn1c(=O)c2c(ncn2C)n(C)c1=O |
CC(C)=O |
4:C 3:C 1 |
CC |
2:C 1:C 1 |
| 860 |
865 |
2 |
CCn1c(=O)c2c(ncn2C)n(C)c1=O |
CCn1c(=O)c2c(ncn2C)n(C)c1=O |
CC.C |
10:C 11:C 1.2:C 1:C 1 |
C |
1:C 0:C 3 |
| 865 |
925 |
7 |
C1NCC2NCNC2N1 |
c1ncc2[nH]cnc2n1 |
C#CC.O.C.C.O |
3:N 2:C 1.4:C 5:O 2.12:N 13:C 1.14:C 15:O 2.10:N 11:C 1 |
NCc1ccco1 |
5:C 4:N 1 |
| 4 |
5 |
1 |
COC(=O)CC(=O)OC |
COC(=O)CC(=O)OC |
C.C |
1:C 0:C 1.9:C 10:C 1 |
|
|
| 5 |
95 |
2 |
CCC(=O)O |
CCC(=O)O |
CO.O.C |
2:C 1:O 1.2:C 3:O 2.7:O 8:C 1 |
C.C.N |
1:C 0:C 1.1:C 2:C 1.3:C 7:N 1 |
| 14 |
95 |
2 |
CCCCO |
CCCCO |
CO.O.O.O |
0:C 9:O 1.1:C 8:O 1.2:C 7:O 1.3:C 4:C 1 |
C.O.N |
1:C 2:C 1.3:C 7:N 1.4:C 5:O 2 |
| 91 |
95 |
4 |
CC(=O)O |
CC(=O)O |
CC(=O)O |
0:C 1:C 2 |
CCC.N |
3:C 1:C 1.3:C 7:N 1 |
| 93 |
94 |
3 |
CCCCC |
CCCCC |
CCC.CCO |
2:C 1:C 2.5:C 6:C 2 |
O.O.O.O.O=CO.O |
1:C 2:O 2.1:C 3:O 1.4:C 9:C 1.4:C 12:O 1.6:C 7:O 2.6:C 8:O 1 |
| 94 |
95 |
3 |
CC(C)CC(=O)O |
CC(C)CC(=O)O |
O=CO.O.O.O |
0:C 1:C 1.4:C 12:O 1.9:C 10:O 2.9:C 11:O 1 |
N |
3:C 7:N 1 |
| 95 |
1016 |
1 |
CCCC(=O)O |
CCCC(=O)O |
C.N |
1:C 2:C 1.3:C 7:N 1 |
O.O.O.O |
2:C 3:O 2.2:C 4:O 1.1:C 5:O 1.0:C 9:O 1 |
| 145 |
1016 |
5 |
O=C(O)CCO |
O=C(O)CCO |
CCC.O.C1CSCS1.CCC |
6:C 7:C 2.4:C 5:O 2.3:O 1:C 1.14:O 15:C 1 |
O=CO.O |
0:C 9:O 1.1:C 2:C 1 |
| 1016 |
1024 |
10 |
CC |
CC |
O=CO.O.O=CO.O |
0:C 6:C 1.0:C 9:O 1.1:C 2:C 1.1:C 5:O 1 |
C.Oc1ccccc1.COC1=CC(=O)C=CC1=O |
1:C 0:C 2.2:C 3:C 1.2:C 10:C 1 |
| 6 |
353 |
3 |
c1ccc(Nc2ccccc2)cc1 |
c1ccc(Nc2ccccc2)cc1 |
|
|
O=CO |
12:C 13:C 1 |
| 33 |
868 |
2 |
c1ccc2[nH]cnc2c1 |
c1ccc2[nH]cnc2c1 |
S |
7:C 9:S 1 |
CC.O.Cl.Cl |
5:C 13:Cl 1.6:C 12:Cl 1.2:N 1:C 1.10:C 11:O 2 |
| 227 |
531 |
6 |
c1ccc(C2CNCN2)cc1 |
c1ccc(C2CNCN2)cc1 |
C.Cl.C#N.CN(C)[SH](=O)=O |
1:C 0:C 1.8:C 9:Cl 1.11:C 12:C 1.14:N 15:S 1 |
c1ccccc1.O.O |
6:C 7:C 1.13:C 14:O 2.16:C 17:O 2 |
| 314 |
378 |
3 |
c1ccc2ncccc2c1 |
C1CCC2CNCCC2C1 |
C.O=CO.Cl |
1:C 0:C 1.6:C 14:Cl 1.7:C 11:C 1 |
ccc.O.O.N |
3:C 15:N 1.2:C 1:C 12.8:C 9:C 12.10:C 11:O 2.13:C 14:O 2 |
| 353 |
585 |
6 |
Nc1ccccc1C(=O)O |
Nc1ccccc1C(=O)O |
c1ccccc1 |
6:N 3:C 1 |
Cc1ccco1.NS(=O)O.Cl |
4:N 3:C 1.7:C 18:Cl 1.8:C 14:O 1 |
| 358 |
840 |
1 |
CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
|
|
C.C.C |
1:C 0:C 1.3:C 4:C 1.3:C 5:C 1 |
| 368 |
460 |
1 |
Clc1cccc(Cl)c1NC1=NCCN1 |
Clc1cccc(Cl)c1NC1=NCCN1 |
N |
9:C 13:N 1 |
|
|
| 371 |
588 |
2 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 |
|
|
CO |
1:C 2:C 1 |
| 378 |
963 |
3 |
C1CCC2CNCCC2C1 |
c1ccc2ncccc2c1 |
ccc.O.O.N |
3:C 15:N 1.2:C 1:C 12.8:C 9:C 12.10:C 11:O 2.13:C 14:O 2 |
CO.cco |
2:C 1:O 1.10:C 14:O 12.11:C 12:C 12 |
| 408 |
512 |
6 |
c1ccc2nccnc2c1 |
C1=CNc2ccccc2N1 |
[nH]c(=O)[nH]c=O |
7:C 14:C 12.8:C 10:N 12 |
O=[NH+][O-].O=[NH+][O-].O.O |
4:C 9:N 1.5:C 6:N 1.13:C 14:O 2.15:C 16:O 2 |
| 452 |
460 |
6 |
Clc1ccccc1 |
Clc1ccccc1 |
NC=N[SH](=O)=O.N[SH](=O)=O |
2:C 12:S 1.5:C 6:N 1.4:C 9:S 1 |
Cl.NC1=NCCN1 |
3:C 7:N 1.4:C 6:Cl 1 |
| 460 |
617 |
1 |
Clc1cccc(Cl)c1NC1=NCCN1 |
Clc1cccc(Cl)c1NC1=NCCN1 |
|
|
I |
9:C 13:I 1 |
| 512 |
861 |
3 |
O=c1[nH]c2ccccc2[nH]c1=O |
O=c1[nH]c2ccccc2[nH]c1=O |
O=[NH+][O-].O=[NH+][O-] |
5:C 6:N 1.4:C 9:N 1 |
Cl.Cl |
1:C 13:Cl 1.2:C 12:Cl 1 |
| 531 |
868 |
6 |
O=C1NCCN1 |
O=C1NCCN1 |
c1ccccc1.c1ccccc1.O |
13:C 14:O 2.6:C 3:C 1.6:C 7:C 1 |
CC.cc(Cl)c(c)Cl |
2:N 1:C 1.3:C 4:C 12.8:C 7:C 12 |
| 585 |
603 |
5 |
CNc1ccccc1 |
CNC1CC=CCC1 |
c1ccoc1.O=CO.NS(=O)O.Cl |
3:C 2:C 1.7:C 18:Cl 1.8:C 14:O 1.10:C 11:C 1 |
CC.CCC.ccc(c)O |
2:C 1:C 1.3:N 4:C 1.10:C 11:C 12.15:C 14:C 12 |
| 588 |
868 |
6 |
Cn1ccnc1 |
CN1CCNC1 |
OCC(O)CO.nc(N)[nH]c=O |
5:C 4:O 1.10:C 11:N 12.9:C 15:C 12 |
C.cc(Cl)c(c)Cl.O |
1:C 0:C 1.3:C 4:C 12.8:C 7:C 12.10:C 11:O 2 |
| 603 |
818 |
1 |
CCCN(CCC)C1CCc2ccccc2C1 |
CCCN(CCC)C1CCc2ccccc2C1 |
O |
13:C 17:O 1 |
F.O |
13:C 18:O 1.16:C 17:F 1 |
| 613 |
937 |
2 |
Oc1cccc2cnccc12 |
Oc1ccc2c(c1)CNCC2 |
O |
7:C 8:O 1 |
C.CO.C |
1:C 0:C 1.5:C 11:O 1.13:O 14:C 1 |
| 617 |
980 |
5 |
Nc1ccccc1 |
NC1C=CCCC1 |
C1=NCCN1.Cl.I.Cl |
5:N 3:C 1.7:C 14:Cl 1.9:C 13:I 1.11:C 12:Cl 1 |
CC.C=C(C)C.ccc([nH])=O |
8:C 7:C 1.9:C 10:C 12.15:C 14:N 12.3:C 4:C 1.2:C 1:C 2 |
| 688 |
698 |
3 |
CCN1CCCC2CCCCC21 |
CCN1CCCC2CC=CCC21 |
O.OCO.O=CO |
4:C 16:C 1.5:C 6:O 2.10:C 13:O 1.9:C 15:O 1 |
C.cn[nH] |
1:C 0:C 1.10:C 13:C 12.9:C 15:N 12 |
| 696 |
698 |
4 |
c1ccc2ncccc2c1 |
C1=CCC2NCCCC2C1 |
cccn |
5:C 6:C 12.10:C 9:N 12 |
CCC.cn[nH] |
9:C 15:N 12.10:C 13:C 12.3:N 2:C 1 |
| 698 |
896 |
3 |
C1=CCC2NCCCC2C1 |
C1CCC2NCCCC2C1 |
CCC.cn[nH] |
9:C 15:N 12.10:C 13:C 12.3:N 2:C 1 |
O.O=CO |
6:C 7:O 2.9:C 10:C 1 |
| 711 |
715 |
6 |
c1ccc2ncccc2c1 |
C1=CCC2NCCCC2C1 |
O=[NH+][O-].C1CNCCN1 |
2:C 13:N 1.7:C 10:N 1 |
CCC.cnc(n)N |
3:N 2:C 1.10:C 13:C 12.9:C 17:N 12 |
| 715 |
896 |
5 |
C1=CCC2NCCCC2C1 |
C1CCC2NCCCC2C1 |
CCC.cnc(n)N |
9:C 17:N 12.10:C 13:C 12.3:N 2:C 1 |
O.O=CO |
6:C 7:O 2.9:C 10:C 1 |
| 791 |
840 |
6 |
Nc1cnccn1 |
Nc1cnccn1 |
c1ccccc1.nc(N)ncN |
6:C 3:C 1.11:C 12:C 12.10:C 17:N 12 |
CC.CCC.Cl.N.NC(N)=NC=O |
2:N 1:C 1.2:N 3:C 1.7:C 8:Cl 1.10:C 14:C 1.11:C 12:N 1 |
| 818 |
820 |
6 |
NC1CC=CCC1 |
Nc1ccccc1 |
CCC.CCC.OccccF |
10:C 16:C 12.11:C 13:C 12.3:N 2:C 1.3:N 4:C 1 |
C.C.C1=NCCCS1 |
1:C 0:C 1.5:C 6:C 1.8:N 9:C 1 |
| 820 |
980 |
6 |
Nc1ccccc1 |
NC1C=CCCC1 |
C.C.C1=NCCCS1 |
1:C 0:C 1.5:C 6:C 1.8:N 9:C 1 |
CC.C=C(C)C.ccc([nH])=O |
2:C 1:C 2.3:C 4:C 1.15:C 14:N 12.9:C 10:C 12.8:C 7:C 1 |
| 840 |
841 |
1 |
CCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
CCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
C.C |
3:C 4:C 1.3:C 5:C 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 841 |
861 |
6 |
c1cnccn1 |
C1=CNC=CN1 |
CNCC(C)C.Cl.N.NC(N)=NC=O |
6:C 4:N 1.7:C 8:Cl 1.10:C 14:C 1.11:C 12:N 1 |
cc(Cl)c(c)Cl.O.O |
4:C 3:C 12.5:C 0:C 12.7:C 8:O 2.9:C 10:O 2 |
| 861 |
868 |
6 |
Clc1ccccc1Cl |
Clc1ccccc1Cl |
[nH]c(=O)c([nH])=O |
4:C 11:N 12.5:C 6:N 12 |
CCnc([nH])=O |
8:C 9:N 12.3:C 2:N 12 |
| 868 |
937 |
6 |
c1ccccc1 |
c1ccccc1 |
CCnc([nH])=O.Cl.Cl |
3:C 2:N 12.5:C 13:Cl 1.6:C 12:Cl 1.8:C 9:N 12 |
CCNCC.CO.CO |
2:C 1:C 1.4:C 13:O 1.5:C 11:O 1.7:C 8:C 1 |
| 871 |
896 |
5 |
c1ccncc1 |
C1CCNCC1 |
cnnCC.CCOC=O.CC(C)=NN |
3:C 2:N 12.4:C 5:C 12.7:C 16:N 1.8:C 11:C 1 |
cccc.O.O=CO |
3:C 2:C 12.4:C 5:C 12.6:C 7:O 2.9:C 10:C 1 |
| 896 |
1013 |
1 |
O=C(O)C1CCC2CCCCC2N1 |
O=C(O)c1ccc2ccccc2n1 |
O |
6:C 7:O 2 |
O.O |
11:C 13:O 1.3:C 14:O 1 |
| 906 |
963 |
6 |
C1CCNCC1 |
c1ccncc1 |
C.C#N.O.c1ccncc1 |
1:C 0:C 1.2:C 10:C 1.4:C 5:C 1.7:C 8:O 2 |
CO.cccc.cco |
8:C 7:C 12.3:C 4:C 12.2:C 1:O 1.11:C 12:C 12.10:C 14:O 12 |
| 937 |
1013 |
2 |
CC1NCCc2ccccc21 |
Cc1ccc2ccccc2n1 |
CO.CO |
4:C 13:O 1.5:C 11:O 1 |
O.O.O.O |
6:C 7:O 2.6:C 8:O 1.3:C 14:O 1.11:C 13:O 1 |
| 963 |
1013 |
3 |
Oc1ccnc2ccccc12 |
Oc1ccnc2ccccc12 |
C.cco |
11:C 12:C 12.10:C 14:O 12.1:O 0:C 1 |
O=CO.O |
5:C 6:C 1.11:C 13:O 1 |
| 980 |
1013 |
4 |
C1CCC2NCCCC2C1 |
c1ccc2ncccc2c1 |
CC.C=C(C)C.O.N |
2:C 1:C 2.8:C 7:C 1.8:C 17:N 1.12:C 13:O 2.3:C 4:C 1 |
O=CO.O.O |
3:C 14:O 1.5:C 6:C 1.11:C 13:O 1 |
| 1013 |
1014 |
8 |
Oc1ccccc1 |
Oc1ccccc1 |
nc(ccO)C(=O)O |
10:C 9:N 12.2:C 3:C 12 |
C.O.C=CC(=O)O |
1:O 0:C 1.4:C 9:C 1.7:C 8:O 1 |
| 10 |
83 |
4 |
C1CCOCC1 |
C1CCOCC1 |
CO.O.O |
1:C 2:C 1.6:C 9:O 1.7:C 8:O 2 |
cccc.O |
4:C 5:C 12.3:C 2:C 12.8:C 9:O 2 |
| 83 |
119 |
1 |
O=c1ccc2ccccc2o1 |
O=c1ccc2ccccc2o1 |
|
|
C.N |
8:C 12:N 1.1:C 0:C 1 |
| 119 |
955 |
3 |
O=c1ccc2ccccc2o1 |
O=c1ccc2ccccc2o1 |
C.N |
1:C 0:C 1.8:C 12:N 1 |
CO.cco.CO |
2:C 1:O 1.12:C 13:C 12.11:C 15:O 12.10:C 16:O 1 |
| 183 |
215 |
6 |
CC(C)(C)CC(Oc1ccccc1)n1cncn1 |
CC(C)(C)CC(Oc1ccccc1)n1cncn1 |
c1ccccc1.O |
4:C 24:O 1.15:C 18:C 1 |
O.Cl |
4:C 5:O 2.16:C 19:Cl 1 |
| 215 |
273 |
1 |
CC(C)(C)CC(Oc1ccc(Cl)cc1)n1cncn1 |
CC(C)(C)CC(Oc1ccc(Cl)cc1)n1cncn1 |
O |
4:C 5:O 2 |
O |
4:C 19:O 1 |
| 253 |
851 |
2 |
O=C1C=CC(=O)c2ccccc21 |
O=C1C=CC(=O)c2ccccc21 |
N.Cl |
8:C 13:Cl 1.9:C 12:N 1 |
CO.CO |
3:C 14:O 1.2:C 1:O 1 |
| 273 |
393 |
5 |
CC(O)COc1ccccc1 |
CC(O)COc1ccccc1 |
C.C.C.c1ncnn1.Cl |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.5:C 6:N 1.15:C 18:Cl 1 |
CC(C)N.CC(N)=O |
4:C 3:N 1.11:C 14:C 1 |
| 393 |
903 |
2 |
CCc1ccc(OCC(O)CNC(C)C)cc1 |
CCc1ccc(OCC(O)CNC(C)C)cc1 |
O.N |
15:C 16:O 2.15:C 17:N 1 |
CO |
15:C 16:O 1 |
| 405 |
516 |
3 |
CC(C)NCC(O)COc1ccccc1 |
CC(C)NCC(O)COc1ccccc1 |
C=CC |
3:C 2:C 1 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
| 423 |
903 |
3 |
COCCc1ccc(OCC(O)CNC(C)C)cc1 |
COCCc1ccc(OCC(O)CNC(C)C)cc1 |
C1CC1 |
17:C 18:C 1 |
|
|
| 516 |
690 |
0 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 |
|
|
|
|
| 528 |
690 |
4 |
CC(C)NCC(O)COc1ccccc1 |
CC(C)NCC(O)COc1ccccc1 |
C.[nH]c([nH])=O |
1:C 3:C 1.13:C 18:N 12.14:C 15:N 12 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
| 684 |
851 |
5 |
C1=CCCCCCCCC1 |
C1=CCc2ccccc2C1 |
C.C.C=CC(=O)O.O |
1:C 0:C 1.5:C 6:C 1.5:C 17:O 1.7:C 17:O 1.8:C 16:O 1.9:C 12:C 1 |
CO.O.O.CO |
2:C 1:O 1.3:C 14:O 1.4:C 5:O 2.12:C 13:O 2 |
| 690 |
717 |
4 |
CC(C)NCC(O)COc1ccccc1 |
CC(C)NCC(O)COc1ccccc1 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
cccc |
12:C 13:C 12.17:C 16:C 12 |
| 717 |
903 |
4 |
CC(C)NCC(O)COc1ccccc1 |
CC(C)NCC(O)COc1ccccc1 |
cccc |
12:C 13:C 12.17:C 16:C 12 |
CCOC |
11:C 14:C 1 |
| 851 |
897 |
6 |
O=C1C=CCc2ccccc21 |
O=C1C=Cc2ccccc2C1 |
CO.O.CO |
2:C 1:O 1.3:C 14:O 1.12:C 13:O 2 |
CCC(C)(C)O.O |
6:C 17:O 1.5:C 4:C 1.13:C 14:O 2 |
| 893 |
897 |
6 |
C1CCC2OCCCC2C1 |
C1=CC2=C(CC1)CCCO2 |
c1ccccc1.O.C1COCCN1 |
14:C 15:N 1.11:C 12:O 2.6:C 3:C 1 |
C.C.cccc.O.O |
1:C 0:C 1.1:C 2:C 1.15:C 16:O 2.13:C 14:O 2.12:C 11:C 12.7:C 8:C 12 |
| 897 |
1009 |
1 |
c1ccc2c(c1)CCC1=C2OCCC1 |
C1CCC2OC3CCCCC3CC2C1 |
C.C.O.O |
1:C 0:C 1.1:C 2:C 1.13:C 14:O 2.15:C 16:O 2 |
O |
6:C 7:O 2 |
| 903 |
984 |
5 |
CCOc1ccccc1 |
CCOc1ccccc1 |
CNC(C)C.CCOC.O |
5:C 4:C 1.5:C 18:O 1.11:C 14:C 1 |
CCC.ccc(=O)o.O |
2:C 1:C 2.7:C 13:O 12.8:C 9:C 12.15:C 16:O 1 |
| 924 |
1009 |
2 |
O=c1c2ccccc2oc2ccccc12 |
O=c1c2ccccc2oc2ccccc12 |
CO.CO.CO.O |
2:C 1:O 1.4:C 21:O 1.11:C 19:O 1.12:C 17:O 1 |
|
|
| 932 |
1009 |
5 |
O=c1c2ccccc2oc2ccccc12 |
O=c1c2ccccc2oc2ccccc12 |
CC=C(C)C.O.CC=C(C)C.O.CO.O |
4:C 3:C 1.5:C 28:O 1.9:C 10:O 1.21:C 25:O 1.20:C 26:O 1.14:C 15:C 1 |
|
|
| 955 |
1009 |
4 |
C1CCC2OCCCC2C1 |
C1CCC2OCCCC2C1 |
CO.O.cco.CO |
12:C 13:C 12.11:C 15:O 12.10:C 16:O 1.2:C 1:O 1.6:C 7:O 2 |
O.cccc |
6:C 7:O 2.8:C 9:C 12.13:C 12:C 12 |
| 984 |
990 |
5 |
OC1CCC2CCCOC2C1 |
OC1CCC2CCCOC2C1 |
CC=C(C)C.O.O |
4:O 3:C 1.15:C 16:O 1.11:C 12:O 2 |
CC=C(C)C.O.C.O |
15:C 16:O 1.4:C 3:C 1.9:C 10:O 2.12:C 13:C 1 |
| 990 |
991 |
5 |
Cc1cc(=O)c2c(O)cc(O)cc2o1 |
Cc1cc(=O)c2c(O)cc(O)cc2o1 |
CC=C(C)C |
4:C 3:C 1 |
CC=C(C)C.C |
4:C 3:C 1.17:O 18:C 1 |
| 991 |
1009 |
5 |
O=c1ccoc2ccccc12 |
O=c1ccoc2ccccc12 |
CC=C(C)C.C.O.CO |
5:C 17:O 1.4:C 3:C 1.7:C 16:O 1.12:C 13:C 1 |
cccc |
8:C 9:C 12.13:C 12:C 12 |
| 1009 |
1015 |
8 |
O=c1ccoc2ccccc12 |
O=c1ccoc2ccccc12 |
cccc |
8:C 9:C 12.13:C 12:C 12 |
Oc1cccc(O)c1.O.O.O |
15:C 19:O 1.13:C 20:O 1.9:C 21:O 1.8:C 2:C 1 |
| 15 |
608 |
5 |
c1ccc2c(c1)NCCCCCCC1NCCC21 |
c1ccc2c(c1)NCCc1c-2[nH]c2ccccc12 |
CC=CCO.O.C |
21:C 20:C 1.22:C 11:C 1.9:N 10:C 1.6:C 20:C 1.19:N 20:C 1.17:C 18:O 2.15:C 14:O 1 |
O.Br |
8:C 9:O 2.13:C 18:Br 1 |
| 608 |
752 |
7 |
c1ccc2c(c1)NCCc1cc[nH]c1-2 |
C1CCC2NC3CCCCN3CC2C1 |
O.ccc(c)Br |
16:C 15:C 12.11:C 12:C 12.8:C 9:O 2 |
[nH]c1ccccc1.O |
20:C 21:O 2.6:C 4:C 12.11:C 12:N 12 |
| 16 |
522 |
1 |
O=C1NCCCN1C1CCC(CO)O1 |
O=c1ncccn1C1CCC(CO)O1 |
C.O.O |
6:C 11:O 1.1:C 0:C 1.15:C 16:O 2 |
N |
6:C 7:N 1 |
| 357 |
522 |
3 |
O=C1NCCCN1C1CCC(CO)O1 |
O=c1ncccn1C1CCC(CO)O1 |
C.[N-]=[N+]=N.O |
6:C 11:N 1.1:C 0:C 1.17:C 18:O 2 |
N |
6:C 7:N 1 |
| 522 |
586 |
1 |
CC1CCC(n2cccnc2=O)O1 |
CC1CCC(N2CCCNC2=O)O1 |
N.O |
13:C 14:O 1.6:C 7:N 1 |
O.F.O.O |
2:C 16:O 1.3:C 15:O 1.7:C 13:F 1.8:C 9:O 2 |
| 586 |
587 |
8 |
O=C1CCNC(=O)N1 |
O=C1CCNC(=O)N1 |
CC1OCC(O)C1O.F |
5:N 4:C 1.7:C 13:F 1 |
Cc([nH])n.Cc1ccco1.C |
6:N 7:C 1.4:C 5:N 12.3:C 2:N 12.15:N 16:C 1 |
| 18 |
32 |
1 |
c1ccc2[nH]ccc2c1 |
c1ccc2c(c1)CCN2 |
|
|
O |
7:C 8:O 2 |
| 20 |
943 |
3 |
Cc1cccc2ccccc12 |
CC1CC2CCCCCCC12 |
NC=O |
10:C 11:C 1 |
C.C.C.O |
1:C 0:C 2.11:C 13:C 1.4:C 5:C 1.4:C 14:O 1.3:C 14:O 1 |
| 31 |
32 |
2 |
O=C1Cc2ccccc2N1 |
O=C1Cc2ccccc2N1 |
CC |
2:N 1:C 1 |
|
|
| 32 |
35 |
1 |
c1ccc2c(c1)CCN2 |
c1ccc2[nH]ccc2c1 |
O |
7:C 8:O 2 |
Cl |
2:C 9:Cl 1 |
| 34 |
55 |
1 |
CCc1c[nH]c2ccccc12 |
CCc1c[nH]c2ccccc12 |
N |
8:C 9:N 3 |
O.O.O |
5:C 6:O 1.9:C 10:O 2.9:C 11:O 1 |
| 35 |
38 |
1 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
Cl |
2:C 9:Cl 1 |
N |
8:C 9:N 1 |
| 36 |
37 |
1 |
COc1cccc2[nH]ccc12 |
COc1cccc2[nH]ccc12 |
C.O |
1:C 0:C 1.1:C 2:O 2 |
|
|
| 37 |
40 |
0 |
COc1cccc2[nH]ccc12 |
COc1ccc2[nH]ccc2c1 |
|
|
|
|
| 38 |
45 |
1 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
N |
8:C 9:N 1 |
C |
1:C 0:C 1 |
| 40 |
43 |
2 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
CO |
2:C 1:O 1 |
C#N |
8:C 9:C 1 |
| 41 |
43 |
3 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
O=[NH+][O-] |
8:C 9:N 1 |
C#N |
8:C 9:C 1 |
| 43 |
44 |
2 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
C#N |
8:C 9:C 1 |
CO |
2:C 1:O 1 |
| 44 |
45 |
2 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
CO |
2:C 1:O 1 |
C |
1:C 0:C 1 |
| 45 |
50 |
1 |
Cc1cccc2cc[nH]c12 |
Cc1c[nH]c2ccccc12 |
|
|
O |
9:C 10:O 2 |
| 47 |
49 |
3 |
c1ccccc1 |
c1ccccc1 |
cn[nH] |
3:C 8:N 12.4:C 6:C 12 |
cc[nH].O=CO |
2:C 9:C 1.3:C 4:C 12.7:C 6:N 12 |
| 48 |
70 |
1 |
O=C(O)CCc1c[nH]c2ccccc12 |
O=C(O)CCc1c[nH]c2ccccc12 |
O |
8:C 9:O 2 |
|
|
| 49 |
53 |
0 |
O=C(O)c1cccc2[nH]ccc12 |
O=C(O)c1ccc2[nH]ccc2c1 |
|
|
|
|
| 50 |
51 |
1 |
Cc1c[nH]c2ccccc12 |
Cc1c[nH]c2ccccc12 |
O |
9:C 10:O 2 |
O |
9:C 10:O 1 |
| 51 |
52 |
1 |
OCc1c[nH]c2ccccc12 |
OCc1c[nH]c2ccccc12 |
|
|
O |
9:C 10:O 2 |
| 52 |
71 |
2 |
Cc1c[nH]c2ccccc12 |
Cc1c[nH]c2ccccc12 |
O.O |
9:C 10:O 2.9:C 11:O 1 |
CO |
7:C 8:C 1 |
| 53 |
71 |
3 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
O=CO |
8:C 9:C 1 |
CCO |
6:C 7:C 1 |
| 54 |
55 |
4 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
CC(=O)O |
4:C 3:O 1 |
O.CC(=O)O |
7:C 8:C 1.5:C 6:O 1 |
| 55 |
56 |
1 |
O=C(O)Cc1c[nH]c2ccc(O)cc12 |
O=C(O)Cc1c[nH]c2ccc(O)cc12 |
|
|
C.C |
14:O 15:C 1.1:C 0:C 1 |
| 56 |
635 |
1 |
CCc1c[nH]c2ccc(OC)cc12 |
CCc1c[nH]c2ccc(OC)cc12 |
C.O.O |
4:C 5:O 2.4:C 6:O 1.1:C 0:C 1 |
N |
10:C 11:N 1 |
| 58 |
69 |
1 |
O=C(O)Cc1c[nH]c2ccccc12 |
O=C(O)Cc1c[nH]c2ccccc12 |
|
|
Cl.Cl |
2:C 14:Cl 1.12:C 13:Cl 1 |
| 59 |
60 |
5 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
c1c[nH]cn1 |
12:C 13:C 1 |
|
|
| 60 |
62 |
1 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
|
|
O |
12:C 13:O 1 |
| 62 |
600 |
3 |
CCNCCc1c[nH]c2ccccc12 |
CCNCCc1c[nH]c2ccccc12 |
O.O.O=CO |
12:C 13:O 1.11:C 14:C 1.8:C 9:O 2 |
O.I.CO |
1:C 2:O 2.9:C 16:O 1.14:C 15:I 1 |
| 68 |
69 |
4 |
C1CCC2NCCC2C1 |
c1ccc2[nH]ccc2c1 |
CC(=O)O.CC(=O)O |
4:C 3:O 1.6:N 13:O 1 |
CC(=O)O.Cl.Cl |
2:C 14:Cl 1.12:C 13:Cl 1.5:C 6:C 1 |
| 69 |
71 |
1 |
OCCc1c[nH]c2ccccc12 |
OCCc1c[nH]c2ccccc12 |
O.Cl.Cl |
2:C 14:Cl 1.12:C 13:Cl 1.7:C 8:O 2 |
|
|
| 70 |
653 |
1 |
CCCc1c[nH]c2ccccc12 |
CCCc1c[nH]c2ccccc12 |
O.O |
9:C 10:O 2.9:C 11:O 1 |
O.N |
9:C 12:O 1.1:C 13:N 1 |
| 71 |
72 |
1 |
OCCc1c[nH]c2ccccc12 |
OCCc1c[nH]c2ccccc12 |
|
|
O.Cl.Cl |
12:C 13:Cl 1.11:C 14:Cl 1.6:C 7:O 2 |
| 72 |
73 |
1 |
O=C(O)Cc1c[nH]c2cccc(Cl)c12 |
O=C(O)Cc1c[nH]c2cccc(Cl)c12 |
Cl |
12:C 13:Cl 1 |
Cl |
6:C 11:Cl 1 |
| 73 |
74 |
1 |
O=C(O)Cc1c[nH]c2ccccc12 |
O=C(O)Cc1c[nH]c2ccccc12 |
Cl.Cl |
8:C 10:Cl 1.6:C 11:Cl 1 |
Cl.Cl |
7:C 11:Cl 1.9:C 10:Cl 1 |
| 74 |
75 |
1 |
O=C(O)Cc1c[nH]c2ccc(Cl)cc12 |
O=C(O)Cc1c[nH]c2ccc(Cl)cc12 |
Cl |
9:C 10:Cl 1 |
C |
1:C 0:C 1 |
| 75 |
76 |
1 |
O=C(O)Cc1c[nH]c2ccccc12 |
O=C(O)Cc1c[nH]c2ccccc12 |
C.Cl |
1:C 0:C 1.9:C 14:Cl 1 |
Cl.Cl |
3:C 13:Cl 1.2:C 14:Cl 1 |
| 76 |
77 |
1 |
O=C(O)Cc1c[nH]c2cc(Cl)ccc12 |
O=C(O)Cc1c[nH]c2cc(Cl)ccc12 |
Cl |
3:C 13:Cl 1 |
|
|
| 77 |
78 |
1 |
O=C(O)Cc1c[nH]c2ccccc12 |
O=C(O)Cc1c[nH]c2ccccc12 |
Cl |
12:C 13:Cl 1 |
Cl |
11:C 13:Cl 1 |
| 78 |
377 |
1 |
CCc1c[nH]c2ccccc12 |
CCc1c[nH]c2ccccc12 |
O.O.Cl |
11:C 13:Cl 1.5:C 6:O 2.5:C 7:O 1 |
N |
8:C 9:N 1 |
| 79 |
81 |
1 |
C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O |
C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O |
O |
12:C 23:O 1 |
|
|
| 80 |
81 |
4 |
C=C1CC23CC1CCC2C1OC(=O)C(C)C1C3C(=O)O |
C=C1CC23CC1CCC2C1OC(=O)C(C)C1C3C(=O)O |
C=CCO |
9:C 10:C 1.13:C 12:C 1 |
CCC |
9:C 10:C 1.13:C 12:C 1 |
| 81 |
553 |
3 |
C1CCC2CC3CCCCC3C2CC1 |
C1CCC2CC3CCCCC3CC2C1 |
C.C.C.O=CO.O=CO |
13:C 14:C 1.13:C 20:C 1.9:C 22:O 1.5:C 4:C 1.1:C 0:C 2.3:C 4:C 1.16:C 17:C 1 |
[nH]n.O |
5:C 13:N 12.11:C 12:N 12.14:C 15:O 2 |
| 88 |
481 |
3 |
c1ccncc1 |
c1ccncc1 |
O=CO |
2:C 6:C 1 |
O=CO.O=CO.O |
1:C 12:O 1.3:C 4:C 1.8:C 9:C 1 |
| 118 |
943 |
1 |
c1ccc2ccccc2c1 |
C1CCCC2CCC2CC1 |
O.O |
9:C 10:O 1.7:C 11:O 1 |
C.C.C.C.O |
1:C 0:C 2.3:C 14:O 1.4:C 5:C 1.4:C 14:O 1.11:C 12:C 1.11:C 13:C 1 |
| 120 |
349 |
6 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
c1ccccc1 |
6:C 3:C 1 |
CO.CCNC |
13:C 12:C 1.8:C 9:C 1.2:C 1:O 1 |
| 126 |
409 |
1 |
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 23:O 2 |
C.O.Cl |
15:C 27:Cl 1.16:C 26:O 1.1:C 0:C 1 |
| 349 |
597 |
2 |
c1ccc2c3c([nH]c2c1)CNCC3 |
c1ccc2c(c1)[nH]c1cnccc12 |
CO |
2:C 1:O 1 |
C |
1:C 0:C 1 |
| 370 |
701 |
1 |
c1ccc2nc3c(cc2c1)CCCC3 |
C1CCC2C(C1)CNC1CCCCC12 |
N |
6:C 14:N 1 |
O |
13:C 14:O 2 |
| 377 |
653 |
1 |
NCCc1c[nH]c2ccccc12 |
NCCc1c[nH]c2ccccc12 |
|
|
C.O |
9:C 12:O 1.1:C 0:C 1 |
| 381 |
519 |
3 |
c1ccc2[nH]ccc2c1 |
c1ccc2[nH]ccc2c1 |
F.O=CO |
5:C 6:F 1.8:C 9:C 1 |
NC=O.CCN |
5:C 6:C 1.9:C 10:C 1 |
| 384 |
535 |
1 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
|
|
O |
6:C 20:O 1 |
| 409 |
435 |
1 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO |
Cl |
15:C 27:Cl 1 |
F |
15:C 27:F 1 |
| 418 |
435 |
6 |
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 |
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 |
CCCC(O)O |
5:C 4:O 1.24:C 29:O 1 |
C.O.F |
1:C 0:C 1.20:C 25:O 1.15:C 27:F 1 |
| 426 |
629 |
6 |
Cc1cccc(-c2ccccc2)n1 |
Cc1cccc(-c2ccccc2)n1 |
CCC(C)NC.O.cccc.Cl |
6:C 4:N 1.6:C 7:O 2.10:C 11:C 12.15:C 14:C 12.22:C 23:Cl 1 |
CCC.C.CCCOC=O.CCSC=O |
6:C 7:C 1.4:C 23:C 1.3:C 2:C 1.16:C 17:C 1 |
| 435 |
784 |
1 |
CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F |
CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F |
C |
1:C 0:C 1 |
O |
13:C 27:O 1 |
| 438 |
446 |
1 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12 |
O |
22:C 24:O 1 |
O.O |
22:C 23:O 2.14:C 25:O 1 |
| 446 |
594 |
1 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 23:O 2 |
O |
22:C 24:O 1 |
| 462 |
594 |
3 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
CC=O.O |
23:C 24:O 2.3:O 1:C 1 |
O |
22:C 24:O 1 |
| 471 |
583 |
6 |
O=C1CCCN1 |
O=C1CCCN1 |
C.c1ccncc1 |
1:N 0:C 1.2:C 7:C 1 |
CC.C.O |
2:C 1:C 1.2:C 3:C 1.8:C 9:O 2 |
| 481 |
579 |
4 |
O=C(O)c1ccccn1 |
O=C(O)c1ccccn1 |
O=CO.O |
1:C 12:O 1.3:C 4:C 1 |
CCCC |
4:C 3:C 1 |
| 485 |
551 |
6 |
c1ccncc1 |
c1ccncc1 |
c1ccccc1.ccc(n)Cl.O |
8:C 17:O 1.6:C 3:C 1.15:C 14:N 12.9:C 10:C 12 |
c1ccncc1 |
4:C 6:C 1 |
| 507 |
943 |
5 |
C=C1C=COCc2ccccc21 |
C=C1CC2OC2CCC2CCC12 |
CCN(C)C.cccc |
5:C 4:C 1.20:C 19:C 12.15:C 16:C 12 |
C.C.C |
4:C 5:C 1.11:C 12:C 1.11:C 13:C 1 |
| 509 |
943 |
4 |
CC1CCCCCCC1 |
CC1CCCCCCC1 |
CN.O |
8:C 9:C 1.8:C 11:O 1 |
C.CC(C)C.O |
9:C 10:C 1.8:C 11:C 1.4:C 14:O 1.3:C 14:O 1.1:C 0:C 2 |
| 519 |
600 |
3 |
NCCc1c[nH]c2ccccc12 |
NCCc1c[nH]c2ccccc12 |
NC=O |
5:C 6:C 1 |
CC=O.I.CO |
9:C 16:O 1.14:C 15:I 1.3:N 1:C 1 |
| 523 |
535 |
6 |
CN1CCC2CC1Cc1ccccc12 |
CN1CCc2cccc3c2C1CC=C3 |
C.C.C1CC1.O |
1:C 0:C 1.7:C 19:O 1.10:C 11:C 1.15:C 16:C 1 |
ccc(O)cO.O |
10:C 11:C 12.9:C 14:C 12.6:C 20:O 1 |
| 534 |
594 |
3 |
CC12CC=CC=C1CCC1C2CCC2(C)C1CCC2(C)O |
CC12CCCC=C1CCC1C2CCC2(C)C1CCC2(C)O |
C.cno |
1:C 0:C 3.12:C 21:C 12.11:C 23:O 12 |
O.O.CO.O |
15:C 16:O 2.15:C 17:C 1.22:C 24:O 1.4:C 5:O 2 |
| 535 |
862 |
1 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
O |
6:C 20:O 1 |
C |
16:O 17:C 1 |
| 541 |
869 |
1 |
CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
O |
8:C 22:O 1 |
|
|
| 551 |
579 |
6 |
c1ccncc1 |
c1ccncc1 |
c1ccncc1 |
4:C 6:C 1 |
CCCC.O=CO |
4:C 3:C 1.7:C 8:C 1 |
| 553 |
961 |
2 |
O=C1C2CCCCC2CC2CCCCC12 |
O=C1c2ccccc2Cc2ccccc21 |
[nH]n |
5:C 13:N 12.11:C 12:N 12 |
O.O.O.O |
6:C 7:O 2.12:C 16:O 1.11:C 17:O 1.9:C 18:O 1 |
| 559 |
635 |
4 |
COc1ccc2c(c1)C(C)CN2 |
COc1ccc2[nH]cc(C)c2c1 |
CCNC.C.O.CN |
16:C 17:O 2.16:C 18:N 1.1:C 2:C 1.6:C 4:N 1.7:N 8:C 1 |
CN |
9:C 10:C 1 |
| 574 |
952 |
1 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O |
CC12CCC3C4CCC(O)CC4CCC3C1CCC2=O |
|
|
C |
1:C 0:C 1 |
| 578 |
584 |
2 |
O=Cc1cc2c(cn1)[nH]c1ccccc12 |
O=Cc1cc2c(cn1)[nH]c1ccccc12 |
CO |
2:C 1:O 1 |
CN |
2:C 1:N 1 |
| 579 |
701 |
4 |
c1ccncc1 |
C1CCNCC1 |
CCCC.O=CO |
4:C 3:C 1.7:C 8:C 1 |
cccc.cccc.O |
3:C 2:C 12.4:C 5:C 12.6:C 7:C 12.11:C 10:C 12.13:C 14:O 2 |
| 582 |
635 |
4 |
Cc1cccc2cc[nH]c12 |
Cc1c[nH]c2ccccc12 |
C.ccnc.cccc |
1:C 0:C 1.12:C 13:C 12.17:C 16:C 12.7:C 6:C 12.2:C 3:C 12 |
CO.CN |
2:C 1:O 1.9:C 10:C 1 |
| 583 |
614 |
4 |
CCC1CCNC1 |
CCC1CCNC1 |
C.O.O |
2:C 3:C 1.5:C 6:O 2.8:C 9:O 2 |
C.CC(=O)O.O=CO |
1:C 0:C 2.7:C 8:C 1.6:C 12:C 1 |
| 584 |
597 |
4 |
c1ccc2c(c1)[nH]c1cnccc12 |
c1ccc2c(c1)[nH]c1cnccc12 |
CNC=O |
4:C 2:C 1 |
C |
1:C 0:C 1 |
| 594 |
723 |
1 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 24:O 1 |
|
|
| 597 |
614 |
5 |
c1cc[nH]c1 |
C1CCNC1 |
ccncC.cccc |
3:C 4:C 12.2:C 1:C 12.12:C 11:C 12.7:C 8:C 12 |
C=CC.CC(=O)O.O=CO |
3:C 1:C 1.6:C 12:C 1.7:C 8:C 1 |
| 600 |
601 |
1 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
I |
14:C 15:I 1 |
O |
11:C 17:O 1 |
| 601 |
633 |
1 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
O |
11:C 17:O 1 |
|
|
| 606 |
629 |
6 |
Cc1ccncc1 |
Cc1ccncc1 |
CC(C)NN.O |
5:C 4:N 1.5:C 6:O 2 |
CC.CC.c1ccccc1.CCCOC=O.CCSC=O |
2:C 1:C 1.4:C 23:C 1.5:C 6:C 1.9:C 10:C 1.16:C 17:C 1 |
| 614 |
786 |
4 |
CCC1CCNC1 |
CCc1cc[nH]c1 |
C.CC(=O)O.O=CO |
1:C 0:C 2.6:C 12:C 1.7:C 8:C 1 |
cccc.O=CO.N |
8:C 9:C 1.8:C 12:N 1.3:C 2:C 12.4:C 5:C 12 |
| 629 |
642 |
6 |
Cc1ccccn1 |
CC1C=CCCN1 |
CCC.C.c1ccccc1.CCCOC=O.CCSC=O |
6:C 7:C 1.4:C 23:C 1.3:C 2:C 1.16:C 17:C 1.9:C 10:C 1 |
cccc.c1ccccc1 |
1:C 15:C 1.2:C 3:C 12.7:C 6:C 12.9:C 10:C 1 |
| 633 |
839 |
1 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
C |
15:O 16:C 1 |
|
|
| 635 |
653 |
1 |
NCCc1c[nH]c2ccc(O)cc12 |
NCCc1c[nH]c2ccc(O)cc12 |
C |
1:O 0:C 1 |
C |
1:C 0:C 1 |
| 642 |
957 |
2 |
CC1c2ccccc2CCc2ccccc21 |
CC1CCCC2C1CCC1CCCCCC12 |
N |
1:C 16:N 1.9:C 16:N 1 |
C.CO.C.O.O.O.CO.O |
12:C 14:C 1.10:C 19:O 1.9:C 8:O 1.9:C 25:O 1.20:C 23:C 1.21:C 22:O 2.1:C 0:C 2.2:C 23:C 1.6:C 7:C 1.17:C 18:O 1 |
| 646 |
952 |
4 |
CC1c2ccccc2Cc2ccccc21 |
CC12CCCCC1CCC1CCCCC12 |
CCNC.CC |
4:C 3:C 1.5:C 6:C 1.8:C 7:C 1 |
CCC=O.C.O |
4:C 20:O 1.15:C 13:C 1.15:C 16:C 1.10:C 11:C 1 |
| 653 |
786 |
1 |
CC(N)Cc1c[nH]c2ccccc12 |
CC(N)Cc1c[nH]c2ccccc12 |
O |
9:C 12:O 1 |
O.O |
9:C 10:O 2.9:C 11:O 1 |
| 676 |
952 |
3 |
CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2 |
CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2 |
CC=O.O |
18:C 19:O 2.3:C 1:C 1 |
O |
13:C 14:O 2 |
| 695 |
701 |
3 |
C1CCC2C(C1)CCC1NCCCC12 |
C1CCC2C(C1)CNC1CCCCC12 |
CCC.c[nH].CSC |
5:C 19:C 1.3:N 2:C 1.14:C 17:C 12.12:C 18:N 12 |
O |
13:C 14:O 2 |
| 701 |
862 |
3 |
C1CCC2C(C1)CNC1CCCCC12 |
C1CCC2CC3NCCCC3CC2C1 |
O |
13:C 14:O 2 |
C.ccc.O.CO |
8:C 7:C 12.4:C 5:C 12.1:N 0:C 1.13:C 16:O 1.14:C 15:O 1 |
| 723 |
867 |
4 |
CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2 |
CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2 |
O=CCO.O |
19:C 20:C 1.19:C 24:O 1 |
CC.O |
2:C 1:C 2.3:C 4:O 2 |
| 766 |
909 |
5 |
c1ccc2c(c1)CCCC2 |
C1CCC2CCCCC2C1 |
C1=NCCN1 |
9:C 10:C 1 |
C.C.C.C.CC(=O)O |
6:C 7:C 1.1:C 0:C 1.1:C 2:C 1.11:C 12:C 1.11:C 17:O 1.13:C 14:C 1 |
| 784 |
975 |
4 |
CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2 |
CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2 |
O=CCO.F.O.O.O |
23:C 24:F 1.22:C 25:O 1.13:C 27:O 1.14:C 15:C 1.14:C 26:O 1 |
O |
14:C 15:O 2 |
| 786 |
832 |
3 |
NCCc1c[nH]c2ccccc12 |
NCCc1c[nH]c2ccccc12 |
O=CO |
8:C 9:C 1 |
CC=O |
3:N 1:C 1 |
| 832 |
839 |
1 |
CC(=O)NCCc1c[nH]c2ccccc12 |
CC(=O)NCCc1c[nH]c2ccccc12 |
|
|
O |
12:C 15:O 1 |
| 834 |
957 |
5 |
C=C1c2ccccc2CCc2ccccc21 |
C=C1CCCC2C(CCC3CCCCC32)C1 |
CCN(C)C |
5:C 4:C 1 |
CO.C.C.O.O.O.CO.O |
2:C 23:C 1.6:C 7:C 1.17:C 18:O 1.12:C 13:C 1.12:C 14:C 1.10:C 19:O 1.9:C 8:O 1.9:C 25:O 1.20:C 23:C 1.21:C 22:O 2 |
| 839 |
953 |
3 |
NCCc1c[nH]c2ccc(O)cc12 |
NCCc1c[nH]c2ccc(O)cc12 |
CC=O |
3:N 1:C 1 |
|
|
| 862 |
869 |
2 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
C |
16:O 17:C 1 |
CC |
2:C 1:C 1 |
| 867 |
971 |
4 |
C1=C2CCC3C4CCCC4CCC3C2CCC1 |
C1=C2CCCCC2C2CCC3CCCC3C2C1 |
CC.O.O.C.C |
2:C 1:C 2.3:C 4:O 2.12:C 13:O 2.16:C 17:C 1.21:C 22:C 1 |
CC=O.C.C.CC(=O)O.O |
15:C 16:C 1.12:C 22:O 1.4:C 26:O 1.3:C 1:C 1.3:C 26:O 1.20:C 21:C 1 |
| 869 |
927 |
2 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CC |
2:C 1:C 1 |
C.CO.CO |
7:C 21:O 1.6:C 23:O 1.16:O 17:C 1 |
| 909 |
954 |
1 |
O=C1CC2C(CCC3CCCCC32)O1 |
O=C1CC2CCC3CCCCC3C2O1 |
C.C.C.C |
1:C 0:C 1.1:C 2:C 1.6:C 7:C 1.11:C 12:C 1 |
C.C.O.C |
5:C 6:C 1.11:C 12:C 1.9:C 10:O 2.1:C 0:C 1 |
| 927 |
952 |
4 |
Oc1ccc2c(c1)-c1ccccc1CC2 |
OC1CCC2C(CCC3CCCCC32)C1 |
CCNC.O.C.CO.CO |
14:C 15:O 1.7:C 21:O 1.6:C 23:O 1.4:C 3:C 1.19:C 1:N 1.16:O 17:C 1 |
C.CCC=O.C |
1:C 0:C 1.10:C 11:C 1.15:C 13:C 1.15:C 16:C 1 |
| 928 |
1017 |
6 |
CCC1CCC2C3CCCC(C)C3CCC12C |
CCC1CCC2C3CCCC(C)C3CCC12C |
CCC(=O)OC.O.CCC(C)O.O |
1:C 2:C 1.15:C 18:O 1.27:C 28:O 1.25:C 24:C 1.19:C 21:C 1 |
O.CCC(C)=O.CC(=O)O |
1:C 2:O 2.19:C 23:O 1.10:C 11:C 2.16:C 15:C 1 |
| 943 |
952 |
5 |
CC1CCCC2CC(C)C2CC1 |
CC1CCC2C(C)CCCC2C1 |
C.C.O |
1:C 0:C 2.3:C 14:O 1.4:C 14:O 1.11:C 13:C 1 |
CCC(C)O.CCC=O |
6:C 5:C 1.1:C 2:C 1.15:C 13:C 1.10:C 11:C 1 |
| 948 |
1012 |
4 |
O=C1C=CC2CCc3ccccc3C2C1 |
O=C1C=Cc2ccc3c(c2C1)CCCC3 |
CCNC.O.CO.CO |
8:C 22:O 1.4:C 3:C 1.11:C 1:N 1.17:C 19:O 1.16:C 20:O 1 |
CCCO.O.C.C |
4:C 3:O 1.5:C 1:C 1.8:C 9:O 2.15:C 16:C 1.15:C 17:C 1 |
| 952 |
957 |
4 |
CC12CCC(O)CC1CCC1CCCCC12 |
CC1CCCC2C1CC(O)C1CCCCC12 |
CCC=O.C |
10:C 11:C 1.15:C 13:C 1.15:C 16:C 1 |
C=CC=O.CO.C.O.O.O |
12:C 14:C 1.10:C 19:O 1.9:C 8:O 1.20:C 21:C 1.23:C 24:O 1.2:C 1:C 1.6:C 7:C 1.17:C 18:O 1 |
| 953 |
954 |
6 |
c1ccccc1 |
C1CCCCC1 |
O.[nH]ccCCN |
2:C 12:N 12.3:C 7:C 12.5:C 6:O 1 |
CCC(=O)O.C.CCC(=O)CC |
2:C 1:C 1.5:C 6:C 1.5:C 7:C 1.13:C 11:C 1.14:C 15:O 1 |
| 954 |
975 |
5 |
CC1CCCC2(C)CCCCC12 |
CC1CCC2C(C)CCCC2C1 |
CCC(=O)O.O |
2:C 1:C 1.9:C 10:O 2.14:C 15:O 1 |
C=CC(C)=O.CCC=O |
7:C 6:C 2.1:C 2:C 1.16:C 14:C 1.11:C 12:C 1 |
| 957 |
961 |
4 |
OC1CCCC2C3CCCCC3C(O)C(O)C12 |
Oc1cc(O)c2c(c1O)Cc1ccccc1C2 |
C=CC=O.CO.C.C.O |
6:C 7:C 1.17:C 18:O 1.12:C 13:C 1.12:C 14:C 1.9:C 8:O 1.20:C 21:C 1.2:C 1:C 1 |
O.O |
14:C 15:O 2.6:C 7:O 2 |
| 961 |
1017 |
6 |
Oc1cccc2c1CC=CC2 |
OC1CCCC2CCCCC12 |
cccc.O.O.O.O |
3:C 2:C 12.4:C 5:C 12.6:C 7:O 2.14:C 15:O 2.12:C 16:O 1.11:C 17:O 1 |
CCCC(C)=O.CCC(C)=O.C.C.CC=O |
10:C 11:C 2.16:C 15:C 1.16:C 17:C 1.6:C 5:C 1.21:C 22:C 1.21:C 3:C 1.23:O 24:C 1 |
| 971 |
1017 |
4 |
CC12CCCC1C1CC=C3CCCCC3C1CC2 |
CC1CCC2C1CCC1C3CCCC=C3CCC12 |
CC=O.C.CC(=O)O.O |
3:C 1:C 1.3:C 26:O 1.4:C 26:O 1.12:C 22:O 1.15:C 16:C 1 |
C.O.O.C.C.CC(=O)O |
1:C 0:C 1.1:C 2:O 2.12:C 13:O 2.16:C 17:C 1.19:C 23:O 1.21:C 22:C 1 |
| 975 |
1017 |
5 |
CC1CCCC2C1CCC1(C)CCCC21 |
CC1CCCC2C1CCC1(C)CCCC21 |
C=CC(C)=O.O |
1:C 2:C 1.7:C 6:C 2.14:C 15:O 2 |
CC=O.CCC(C)=O.CC(=O)O |
16:C 15:C 1.10:C 11:C 2.19:C 23:O 1.3:C 1:C 1 |
| 998 |
1001 |
1 |
Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 |
Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 |
O |
3:C 20:O 1 |
|
|
| 1001 |
1012 |
1 |
c1ccc2c(c1)CC1COc3ccccc3C21 |
c1cc2c(c3c1CCCC3)CCC1=C2OCC1 |
O.O.O.O |
14:C 18:O 1.13:C 19:O 1.9:C 20:O 1.5:C 6:O 1 |
C.O.O.C.C |
6:C 7:O 2.8:C 9:O 2.15:C 16:C 1.15:C 17:C 1.1:C 0:C 1 |
| 1012 |
1017 |
6 |
CC1CCCc2c1ccc1c2CC(=O)C=C1 |
CC1CCC2C(CCC3=CC(=O)CCC32)C1 |
CCCO.O.C |
4:C 3:O 1.5:C 1:C 1.8:C 9:O 2.15:C 17:C 1 |
CCCC(C)=O.C.CC(=O)O |
16:C 17:C 1.19:C 23:O 1.21:C 3:C 1.6:C 5:C 1 |
| 1017 |
1018 |
10 |
COC1CCCC(C)C1 |
COc1cccc(C)c1 |
CCCC(C)=O.CCC1=CC(=O)CCC1C.O.C |
24:C 25:O 2.24:C 26:C 1.21:C 3:C 1.6:C 5:C 1.7:C 8:C 1.18:C 16:C 1 |
CC(=O)N1CCC=CC1=O.CO.CO |
5:C 6:C 2.17:C 21:O 1.18:C 19:O 1 |
| 21 |
972 |
2 |
CCCCCCCCCCCCCCCC(=O)O |
CCCCCCCCCCCCCCCC(=O)O |
CC |
2:C 1:C 1 |
O.O.O |
11:C 12:O 1.5:C 13:O 1.4:C 14:O 1 |
| 123 |
913 |
6 |
CCCCCCCCCCCC=O |
CCCCCCCCCCCC=O |
c1ccccc1 |
11:C 13:C 1 |
O.CC1C=CCC1 |
13:C 14:C 1.7:C 9:O 1 |
| 686 |
959 |
5 |
CCCCCCCCCCCCCCCC(=O)OCCC |
CCCCCCCCCCCCCCCC(=O)OCCC |
O.[O-].C[N+](C)(C)C |
18:C 23:C 1.20:C 21:O 2.20:C 22:O 1 |
O.O |
19:C 22:O 1.20:C 21:O 1 |
| 913 |
959 |
5 |
CCCCCCCCCCCCC(=O)O |
CCCCCCCCCCCCC(=O)O |
C1=CCCC1 |
14:C 15:C 1 |
CCC.CC(O)CO |
17:O 18:C 1.3:C 2:C 1 |
| 959 |
972 |
5 |
CCCCCCCCCCCCCCCC(=O)O |
CCCCCCCCCCCCCCCC(=O)O |
CC(O)CO |
17:O 18:C 1 |
O.O.O |
4:C 14:O 1.5:C 13:O 1.11:C 12:O 1 |
| 972 |
1016 |
9 |
CC(O)C(C)O |
CC(O)C(C)O |
CCCCCCC(=O)O.CCCCCO |
6:C 7:C 1.3:C 2:C 1 |
O.O.O.O |
2:C 3:O 2.2:C 4:O 1.6:C 7:O 2.6:C 8:O 1 |
| 22 |
23 |
1 |
CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
|
|
C |
1:C 0:C 1 |
| 23 |
29 |
1 |
CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
C.C |
1:C 0:C 1.2:C 3:C 1 |
O.O.Cl |
14:C 15:O 2.14:C 16:O 1.2:C 20:Cl 1 |
| 24 |
30 |
1 |
CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
|
|
C.Cl.O |
1:C 0:C 1.1:C 20:O 1.13:C 19:Cl 1 |
| 28 |
29 |
2 |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
CS |
2:C 1:S 1 |
O.O |
14:C 15:O 2.14:C 16:O 1 |
| 29 |
30 |
1 |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
O.O |
14:C 15:O 2.14:C 16:O 1 |
O |
1:C 20:O 1 |
| 30 |
278 |
6 |
CNC(=O)COc1ccccc1 |
CNC(=O)COc1ccccc1 |
CCO.O=CO.Cl.Cl.Cl |
2:C 1:C 1.2:C 3:C 1.13:C 19:Cl 1.14:C 18:Cl 1.16:C 17:Cl 1 |
CC.c1ccccc1.FC(F)F.F |
6:C 7:C 1.2:C 1:C 1.17:C 24:F 1.18:C 20:C 1 |
| 278 |
450 |
8 |
O=CCOc1ccccc1 |
O=CCOc1ccccc1 |
CC.NCc1ccccc1.FC(F)F.F |
3:C 5:N 1.2:C 1:C 1.17:C 24:F 1.18:C 20:C 1 |
CN(C)CCO.Cl |
6:C 5:O 1.13:C 16:Cl 1 |
| 39 |
911 |
3 |
c1ccc(COc2ccccc2)cc1 |
c1ccc(COC2CCCCC2)cc1 |
cc[nH] |
11:C 15:N 12.12:C 13:C 12 |
C.C.C.O.O |
17:C 18:O 1.10:C 11:O 2.1:C 0:C 1.5:C 6:C 1.5:C 7:C 1 |
| 138 |
238 |
2 |
CON=C(C=O)c1ccccc1COc1ccccc1C |
CON=C(C=O)c1ccccc1COc1ccccc1C |
C.CN |
1:C 0:C 1.20:C 22:N 1 |
CO |
19:C 21:O 1 |
| 238 |
934 |
4 |
Cc1ccccc1COc1ccccc1C |
Cc1ccccc1COc1ccccc1C |
CON.COC=O |
15:C 16:N 2.15:C 19:C 1 |
C.O=CO.O.O.C.CO.CO |
6:C 11:O 1.7:C 8:C 1.1:C 0:C 1.13:C 14:O 2.22:C 23:O 1.20:C 21:C 1.19:C 25:O 1 |
| 793 |
911 |
4 |
c1ccc(COc2ccccc2)cc1 |
c1ccc(COC2CCCCC2)cc1 |
C.CCNC |
1:C 0:C 1.8:C 9:C 1 |
C.C.C.O.O |
1:C 0:C 1.5:C 6:C 1.5:C 7:C 1.10:C 11:O 2.17:C 18:O 1 |
| 911 |
934 |
3 |
CC1CCCC(OC(=O)c2ccccc2O)C1 |
Cc1cccc(OC(=O)c2ccccc2O)c1 |
C.C |
5:C 6:C 1.5:C 7:C 1 |
C.O=CO.O.C.C.C.CO |
4:C 5:C 1.6:C 11:O 1.7:C 8:C 1.16:C 17:C 1.19:C 25:O 1.20:C 21:C 1.23:O 24:C 1 |
| 934 |
939 |
1 |
Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C |
Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C |
C.C |
23:O 24:C 1.25:O 26:C 1 |
O.C |
23:O 24:C 1.5:C 6:O 2 |
| 939 |
955 |
11 |
COc1ccccc1 |
COc1ccccc1 |
Cc1cc(O)c(C=O)c(O)c1.O.C.C.O.COC=O |
9:C 8:C 1.9:C 10:O 2.14:C 15:C 1.16:C 21:C 1.17:C 20:O 1.18:C 19:C 1 |
ccc(=O)o.cco.CO |
3:C 4:C 12.9:C 8:O 12.10:C 16:O 1.11:C 15:O 12.12:C 13:C 12 |
| 61 |
63 |
2 |
CCC(NC(=O)CC1=CN=C2[CH]C=CC=C12)C(=O)O |
CCC(NC(=O)CC1=CN=C2[CH]C=CC=C12)C(=O)O |
CS |
2:C 1:S 1 |
O |
1:C 19:O 1 |
| 63 |
64 |
9 |
CC(=O)NC(C)C(=O)O |
CC(=O)NC(C)C(=O)O |
C.[CH]1C=CC=C2C=CN=C12.O |
1:C 0:C 1.1:C 19:O 1.9:C 10:C 1 |
c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1 |
7:C 6:C 1.15:C 16:C 1 |
| 66 |
67 |
6 |
CC(NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O |
CC(NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O |
|
|
c1ccccc1 |
6:C 3:C 1 |
| 67 |
352 |
9 |
CCCC(=O)NC(C)C=O |
CCCC(=O)NC(C)C=O |
c1ccccc1.O.c1ccc2[nH]ccc2c1 |
16:C 17:C 1.6:C 3:C 1.8:C 10:O 1 |
CCC.CC(=O)NO.C.C.OCC1CCCN1 |
3:C 2:C 1.5:C 6:C 1.15:C 16:C 1.15:C 17:C 1.18:C 20:N 1 |
| 117 |
121 |
3 |
CCNc1ccccc1 |
CCNc1ccccc1 |
C |
1:C 0:C 2 |
CCO.CCO |
3:C 2:O 1.3:C 12:O 1 |
| 121 |
202 |
3 |
CCNc1ccccc1 |
CCNc1ccccc1 |
CCO.CCO |
3:C 2:O 1.3:C 12:O 1 |
C.CC.C.C.O=[NH+][O-].O=[NH+][O-] |
1:C 0:C 1.2:C 3:C 1.7:C 17:N 1.9:C 10:C 1.11:C 12:C 1.13:C 14:N 1 |
| 133 |
137 |
3 |
CCN(C=O)C1CCCCC1 |
CCN(C=O)c1ccccc1 |
CCS |
9:C 11:S 1 |
C.C.CO.CCl |
10:C 11:O 1.5:C 6:C 1.1:C 0:C 1.13:C 15:C 1 |
| 134 |
202 |
6 |
Cc1ccc(N)cc1 |
Cc1ccc(N)cc1 |
C.Cn1ccsc1 |
5:C 6:C 1.8:N 9:C 2 |
CCCCC.C.O=[NH+][O-].O=[NH+][O-] |
7:C 17:N 1.13:C 14:N 1.11:C 12:C 1.5:N 2:C 1 |
| 137 |
196 |
1 |
COCCN(C(=O)CCl)c1c(C)cccc1C |
COCCN(C(=O)CCl)c1c(C)cccc1C |
|
|
C.C |
1:C 0:C 1.10:C 11:C 1 |
| 155 |
552 |
5 |
CN(C(=O)Cc1ccccc1)c1ccccc1 |
CN(C(=O)Cc1ccccc1)C1CCCCC1 |
C.C.C.COC=O |
1:C 0:C 1.5:C 6:C 1.9:C 10:C 1.9:C 11:C 1 |
C1CCNC1.Cl.Cl |
7:C 8:N 1.19:C 23:Cl 1.20:C 22:Cl 1 |
| 193 |
196 |
2 |
COCC(C)N(C(C)=O)c1c(C)cccc1C |
COCC(C)N(C(C)=O)c1c(C)cccc1C |
O.CO |
11:C 12:O 2.17:C 18:O 1 |
C.Cl |
1:C 0:C 1.17:C 18:Cl 1 |
| 194 |
196 |
5 |
Cc1cccc(C)c1N(C)C(=O)CCl |
Cc1cccc(C)c1N(C)C(=O)CCl |
c1cnnc1 |
9:C 10:N 1 |
C.C.COC |
1:C 0:C 1.10:C 11:C 1.10:C 12:C 1 |
| 196 |
202 |
4 |
CC(C)Nc1ccccc1 |
CC(C)Nc1ccccc1 |
CC.C.CO.O=CCCl |
2:C 1:C 1.6:C 7:C 1.9:N 15:C 1.12:C 13:O 1 |
C.C.C.C.O=[NH+][O-].O=[NH+][O-] |
7:C 17:N 1.9:C 10:C 1.11:C 12:C 1.13:C 14:N 1.1:C 0:C 1.3:C 4:C 1 |
| 202 |
289 |
3 |
CNc1cccc(C)c1 |
CNc1cccc(C)c1 |
CC.CC.C.O=[NH+][O-].O=[NH+][O-] |
2:C 1:C 1.2:C 3:C 1.7:C 17:N 1.9:C 10:C 1.13:C 14:N 1 |
CNC.O.F.F.F |
3:C 1:N 1.3:C 4:O 2.12:C 13:F 1.12:C 14:F 1.12:C 15:F 1 |
| 211 |
259 |
3 |
CC(C)OC(=O)Nc1ccccc1 |
CC(C)OC(=O)Nc1ccccc1 |
|
|
CCO.CCO |
3:C 2:O 1.8:C 9:O 1 |
| 239 |
295 |
1 |
CON(C)C(=O)Nc1ccccc1 |
CON(C)C(=O)Nc1ccccc1 |
Cl.Cl |
8:C 12:Cl 1.9:C 11:Cl 1 |
Br |
8:C 11:Br 1 |
| 259 |
289 |
4 |
O=CNc1ccccc1 |
O=CNc1ccccc1 |
CCO.CCO.CC(C)O |
13:C 15:O 1.3:C 2:O 1.8:C 9:O 1 |
CNC.FC(F)F |
3:C 1:N 1.10:C 12:C 1 |
| 289 |
295 |
4 |
CNC(=O)Nc1ccccc1 |
CNC(=O)Nc1ccccc1 |
C.FC(F)F |
1:N 2:C 1.10:C 12:C 1 |
Br.CO |
1:N 12:O 1.8:C 11:Br 1 |
| 295 |
298 |
2 |
CNC(=O)Nc1ccccc1 |
CNC(=O)Nc1ccccc1 |
Br.CO |
1:N 12:O 1.8:C 11:Br 1 |
C.Cl.C |
11:N 13:C 1.1:C 0:C 1.6:C 7:Cl 1 |
| 298 |
303 |
1 |
CN(C)C(=O)Nc1ccccc1 |
CN(C)C(=O)Nc1ccccc1 |
C.Cl |
1:C 0:C 1.6:C 7:Cl 1 |
|
|
| 301 |
303 |
6 |
CNCN |
CNCN |
N[N+](=O)[O-].CC1CCOC1 |
2:C 3:N 2.7:N 8:C 1 |
C.O.c1ccccc1 |
1:N 2:C 1.3:C 4:O 2.5:N 6:C 1 |
| 303 |
326 |
1 |
CN(C)C(=O)Nc1ccccc1 |
CN(C)C(=O)Nc1ccccc1 |
|
|
Cl.Cl |
9:C 13:Cl 1.10:C 12:Cl 1 |
| 318 |
326 |
5 |
NC(=O)Nc1ccccc1 |
NC(=O)Nc1ccccc1 |
c1csnn1 |
9:N 10:C 1 |
C.C.Cl.Cl |
1:N 0:C 1.1:N 2:C 1.9:C 13:Cl 1.10:C 12:Cl 1 |
| 326 |
510 |
1 |
CNCNc1cccc(Cl)c1 |
CNCNc1cccc(Cl)c1 |
C.O.Cl |
1:N 2:C 1.3:C 4:O 2.9:C 13:Cl 1 |
N.N.N |
10:C 11:N 2.10:C 12:N 1.7:C 8:N 2 |
| 453 |
510 |
6 |
NCNc1ccccc1 |
NCNc1ccccc1 |
Cc1ccsn1.O.ccnC |
11:C 15:N 12.12:C 13:C 12.5:C 6:O 2.4:N 3:C 1 |
N.N=CN.Cl |
2:C 13:Cl 1.7:C 8:N 2.9:N 10:C 1 |
| 510 |
697 |
1 |
N=C(N)NC(=N)Nc1ccccc1 |
N=C(N)NC(=N)Nc1ccccc1 |
Cl |
2:C 13:Cl 1 |
|
|
| 552 |
826 |
0 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
|
|
|
|
| 610 |
620 |
6 |
O=CNc1ccccc1 |
O=CNc1ccccc1 |
Cc1ccno1.FC(F)F |
6:C 2:C 1.12:C 15:C 1 |
CCN(C)CC.C.C |
6:C 5:C 1.10:C 11:C 1.15:C 16:C 1 |
| 620 |
707 |
2 |
CCNCC(=O)Nc1ccccc1C |
CCNCC(=O)Nc1ccccc1C |
CC.C |
2:N 3:C 1.10:C 11:C 1 |
C.C |
1:C 0:C 1.4:C 5:C 1 |
| 655 |
707 |
4 |
CC(N)C(=O)NC1CCCCC1 |
CC(N)C(=O)Nc1ccccc1 |
C.C.CC(=O)O |
12:C 13:C 1.1:C 0:C 1.1:C 2:C 1 |
CCC.C |
3:N 2:C 1.14:C 15:C 1 |
| 670 |
707 |
6 |
CCCNc1ccccc1C |
CCCNc1ccccc1C |
c1ccccc1.O.O.O=[NH+][O-] |
6:C 3:C 1.13:C 19:N 1.16:C 17:O 2.16:C 18:O 1 |
CCCN.O |
4:C 3:N 1.6:C 7:O 2 |
| 697 |
707 |
6 |
CNc1ccccc1 |
CNc1ccccc1 |
N.N=C(N)N |
7:C 8:N 2.7:C 9:N 1 |
CCCNCC.O.C |
14:C 15:C 1.6:C 4:C 1.6:C 7:O 2 |
| 707 |
796 |
6 |
CC(=O)Nc1ccccc1 |
CC(=O)NC1CCCCC1 |
CCCN.C.C |
4:C 3:N 1.4:C 5:C 1.14:C 15:C 1 |
C.CCCO.C1CCNC1.c1ccccc1 |
19:C 20:C 1.1:N 0:C 1.5:C 6:C 1.5:C 9:O 1.11:C 12:N 1 |
| 708 |
796 |
5 |
CN(CCc1ccccc1)C1CC=CCC1 |
CN(CCc1ccccc1)C1CCCCC1 |
CC.ccccO |
2:C 1:C 1.15:C 20:C 12.16:C 17:C 12 |
CCCO.C1CCNC1.O |
17:C 18:O 2.5:C 6:C 1.5:C 9:O 1.11:C 12:N 1 |
| 796 |
809 |
1 |
CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1 |
CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1 |
|
|
Cl.Cl |
23:C 27:Cl 1.24:C 26:Cl 1 |
| 809 |
826 |
4 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
CCCO |
5:C 6:C 1.5:C 9:O 1 |
|
|
| 826 |
905 |
0 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
|
|
|
|
| 905 |
925 |
11 |
N |
N |
C.C1CCC(N2CCCC2)CC1.O=CCc1ccc(Cl)c(Cl)c1 |
1:N 0:C 1.1:N 2:C 1.1:N 13:C 1 |
Cc1ccco1.c1ncc2[nH]cnc2n1 |
4:N 3:C 1.4:N 5:C 1 |
| 122 |
124 |
1 |
CCCC[N+](CCCC)(CCCC)CCCC |
CCCC[N+](CCCC)(CCCC)CCCC |
|
|
C.C.C.C |
1:C 0:C 1.9:C 10:C 1.14:C 15:C 1.19:C 20:C 1 |
| 124 |
363 |
4 |
CCC[N+](C)(C)C |
CCC[N+](C)(C)C |
CC.CCCC.CCCC.CCCC |
2:C 1:C 1.6:C 7:C 1.11:C 12:C 1.16:C 17:C 1 |
CC(=O)O |
1:C 7:O 1 |
| 189 |
190 |
1 |
CCOC(=O)CC(SP(OC)OC)C(=O)OCC |
CCOC(=O)CC(SP(OC)OC)C(=O)OCC |
O |
13:P 14:O 2 |
S |
13:P 14:S 2 |
| 190 |
222 |
6 |
CCC(C)S |
CCC(C)S |
CCO.O.O.CCO.CO[PH](=S)OC |
3:C 2:O 1.3:C 4:O 2.7:C 8:O 2.7:C 9:O 1.12:S 13:P 1 |
CNC(=O)ON.C |
1:C 2:N 2.10:S 11:C 1 |
| 222 |
322 |
1 |
CNC(=O)ON=CC(C)SC |
CNC(=O)ON=CC(C)SC |
C |
1:C 0:C 1 |
C |
1:C 2:C 1 |
| 228 |
336 |
3 |
CNC(=O)C=NOC |
CNC(=O)C=NOC |
CCN.O.C#N |
3:C 2:N 1.3:C 4:O 2.8:C 12:C 1 |
CN.O.C.CS |
9:N 11:C 1.6:C 12:S 1.2:C 1:N 1.2:C 3:O 2 |
| 322 |
334 |
2 |
CC=NOC(=O)NC |
CC=NOC(=O)NC |
C.C.CS |
1:C 0:C 1.1:C 2:C 1.1:C 10:S 1 |
CS |
1:C 8:S 1 |
| 334 |
336 |
3 |
CNC(=O)ON=C(C)SC |
CNC(=O)ON=C(C)SC |
|
|
O.CNC |
7:C 8:O 2.7:C 9:N 1 |
| 336 |
347 |
3 |
CC=NOC(=O)NC |
CC=NOC(=O)NC |
O.CNC.CS |
6:C 12:S 1.7:C 8:O 2.7:C 9:N 1 |
C.C.C.CSC |
4:C 11:C 1.1:C 0:C 1.1:C 2:C 1.1:C 3:C 1 |
| 347 |
376 |
6 |
CCSC |
CCSC |
CC(C)C.CNC(=O)ON |
4:C 1:C 1.4:C 5:N 2 |
O.C[N+](C)(C)C |
1:C 2:O 2.4:C 5:C 1 |
| 363 |
376 |
4 |
CC[N+](C)(C)C |
CC[N+](C)(C)C |
C.CC(=O)O |
1:C 0:C 1.1:C 7:O 1 |
CC(=O)S |
4:C 3:S 1 |
| 376 |
385 |
7 |
CC |
CC |
O.C[N+](C)(C)CCS |
1:C 2:O 2.1:C 3:S 1 |
Clc1ccccc1.N.CS(=O)(=O)O.O |
6:C 5:C 1.6:C 9:C 1.6:C 14:O 1.7:C 8:N 1 |
| 128 |
147 |
3 |
COP(N)(=O)SC |
COP(N)(=O)SC |
CC=O |
3:N 1:C 1 |
|
|
| 139 |
265 |
3 |
CCSP(OC)OC |
CCSP(OC)OC |
C.S.C.CCS |
10:C 11:S 1.3:P 4:S 2.1:C 0:C 1.6:C 7:C 1 |
CN.O.O |
2:C 1:N 1.2:C 3:O 2.6:P 7:O 2 |
| 143 |
147 |
6 |
CO[PH](=O)SC |
CO[PH](=O)SC |
CC.C.O=C1NCCS1.C |
14:C 15:C 1.5:P 7:N 1.2:C 1:C 1.2:C 3:C 1 |
N |
2:P 4:N 1 |
| 147 |
167 |
4 |
CO[PH](=O)SC |
CO[PH](=O)SC |
N |
2:P 4:N 1 |
CC.C.CCCS |
7:C 8:C 1.4:P 9:S 1.2:C 1:C 1 |
| 163 |
197 |
4 |
C=COP(=O)(OC)OC |
C=COP(=O)(OC)OC |
Cl.Cl |
8:C 9:Cl 1.8:C 10:Cl 1 |
C.COC=O |
1:C 0:C 1.2:C 3:C 1 |
| 167 |
265 |
4 |
CCS[PH](=O)OC |
CCS[PH](=O)OC |
C.C.CCCS |
1:C 0:C 1.4:P 9:S 1.7:C 8:C 1 |
CN.O.CO |
2:C 1:N 1.2:C 3:O 2.6:P 10:O 1 |
| 191 |
265 |
3 |
CNC(=O)CSP(OC)OC |
CNC(=O)CSP(OC)OC |
CCO.O.C.S.C.C |
3:C 2:O 1.3:C 4:O 2.5:N 6:C 1.11:P 12:S 2.14:C 15:C 1.17:C 18:C 1 |
O |
6:P 7:O 2 |
| 197 |
294 |
1 |
COC(=O)C=COP(OC)OC |
COC(=O)C=COP(OC)OC |
C.O |
1:C 0:C 1.8:P 9:O 2 |
C.S |
1:C 0:C 1.4:P 5:S 2 |
| 204 |
246 |
2 |
CNC(=O)C=C(C)OP(=O)(OC)OC |
CNC(=O)C=C(C)OP(=O)(OC)OC |
C.CC.Cl |
7:C 17:Cl 1.2:N 3:C 1.1:C 0:C 1 |
|
|
| 210 |
294 |
3 |
COC(=O)C=CO[PH](=S)OC |
COC(=O)C=CO[PH](=S)OC |
CCN.C.C.C |
8:C 16:C 1.3:P 2:N 1.13:C 14:C 1.13:C 15:C 1 |
C.CO |
1:C 0:C 1.4:P 8:O 1 |
| 246 |
294 |
2 |
COP(OC)OC=CC=O |
COP(OC)OC=CC=O |
C.CN.O |
1:C 0:C 1.3:C 5:N 1.8:P 9:O 2 |
C.S.CO |
1:C 0:C 1.10:C 12:O 1.4:P 5:S 2 |
| 265 |
285 |
1 |
CNC(=O)CSP(OC)OC |
CNC(=O)CSP(OC)OC |
O |
6:P 7:O 2 |
S |
6:P 7:S 2 |
| 274 |
285 |
6 |
COPOC |
COPOC |
O.OCC(Cl)(Cl)Cl |
2:P 3:O 2.2:P 4:C 1 |
CNC(=O)CS.S |
6:P 5:S 1.6:P 7:S 2 |
| 285 |
294 |
6 |
CO[PH](=S)OC |
CO[PH](=S)OC |
CNC(=O)CS |
6:P 5:S 1 |
CCC(=O)OC.CO |
4:P 8:O 1.2:C 1:C 2 |
| 294 |
634 |
7 |
C=C |
C=C |
C.COP(O)(=S)OC.COC=O |
1:C 0:C 1.1:C 10:C 1.2:C 3:O 1 |
Cc1ccccc1.C1=NCCN1 |
7:C 6:C 1.8:C 9:C 1 |
| 130 |
131 |
1 |
COP(=S)(OC)SCn1nnc2ccccc2c1=O |
COP(=S)(OC)SCn1nnc2ccccc2c1=O |
C.C |
1:C 0:C 1.6:C 7:C 1 |
|
|
| 131 |
689 |
10 |
NA |
CN |
COP(=S)(S)OC.nnc1ccccc1c=O |
7:C 6:S 1.8:N 9:C 12.8:N 18:N 12 |
C#CC[N+](C)(C)C.CCCC=O |
7:C 6:C 1.8:N 9:C 1.8:N 12:C 1 |
| 146 |
170 |
5 |
O=C1CCNCN1C1CCCCC1 |
O=c1ccncn1-c1ccccc1 |
CCC.O |
9:C 10:C 1.13:C 12:C 1.15:C 16:O 2 |
Cl.Cl.ccc(c)F.c1ncnn1 |
5:C 6:Cl 1.3:C 7:Cl 1.11:C 12:C 12.16:C 15:C 12.18:C 19:N 1 |
| 170 |
659 |
5 |
O=c1c2ccccc2ncn1-c1ccccc1 |
O=C1c2ccccc2NCN1c1ccccc1 |
Cl.Cl.c1ncnn1.F |
5:C 6:Cl 1.3:C 7:Cl 1.18:C 19:N 1.13:C 24:F 1 |
C.C.NO[SH]=O.Cl |
1:C 0:C 1.8:C 9:C 1.14:C 19:S 1.13:C 23:Cl 1 |
| 659 |
715 |
7 |
c1ccc2c(c1)CNCN2 |
c1ncc2c(n1)CCCC2 |
Cc1ccccc1.C.O.NO[SH]=O.Cl |
13:C 23:Cl 1.14:C 19:S 1.17:C 18:O 2.7:N 6:C 1.8:C 9:C 1 |
CCCNCCC.N |
7:C 6:C 1.12:C 3:N 1.15:C 16:N 1 |
| 154 |
203 |
5 |
COP(OC)SCn1ccoc1=O |
COP(OC)SCn1ccoc1=O |
O.cc(Cl)cn |
2:P 3:O 2.9:C 14:N 12.10:C 11:C 12 |
C.S.C.ccc(c)Cl |
1:C 0:C 1.3:P 4:S 2.6:C 7:C 1.11:C 12:C 12.16:C 15:C 12 |
| 203 |
451 |
10 |
O=C1NC2CCCCC2O1 |
O=c1[nH]c2ccccc2o1 |
CCOP(=S)(OCC)SC.Cl |
14:C 20:Cl 1.10:N 9:C 1 |
Cl |
5:C 6:Cl 1 |
| 157 |
456 |
6 |
CC1(c2ccccc2)CCCO1 |
CC1(c2ccccc2)C=CCO1 |
Cl.Cl.Br.c1ncnn1 |
3:C 7:Cl 1.5:C 6:Cl 1.10:C 13:Br 1.14:C 15:N 1 |
CCN(C)C.F.ccc(c)C#N |
10:C 13:F 1.14:C 15:C 12.19:C 18:C 12.5:C 4:C 1 |
| 456 |
657 |
7 |
c1ccc2c(c1)COC2 |
C1CCC2COCC2C1 |
CCCN(C)C.Fc1ccccc1.C#N |
6:C 5:C 1.6:C 7:C 1.17:C 22:C 1 |
C=CCNCC.cccO.CCC=O.O |
12:C 11:C 12.8:C 9:C 12.20:C 3:N 1.19:C 18:C 1.19:C 22:O 1.6:C 5:C 1.14:C 15:C 1 |
| 174 |
175 |
1 |
CC1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 |
CC1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
C |
1:C 2:C 1 |
| 175 |
180 |
8 |
CC1(C)CCCC1(O)Cn1cncn1 |
CC1(C)CCCC1(O)Cn1cncn1 |
Cc1ccc(Cl)cc1 |
5:C 6:C 1 |
Cc1ccc(Cl)cc1 |
5:C 6:C 2 |
| 184 |
213 |
6 |
CCC(=NOCC=CCl)C1=C(O)CCCC1=O |
CCC(=NOCC=CCl)C1=C(O)CCCC1=O |
CCSC(C)C |
12:C 13:C 1 |
C1CCOCC1 |
12:C 16:C 1 |
| 213 |
944 |
7 |
CC1=CCCCC1 |
CC1=CCCCC1 |
CC.NOCC=CCl.O.C1CCOCC1.O |
2:C 1:C 1.2:C 3:N 2.10:C 22:O 1.12:C 16:C 1.14:C 15:O 2 |
O.CCCC(C)C.C.CCc1ccoc1.O |
3:C 4:O 2.5:C 6:C 1.12:C 11:C 1.12:C 13:C 1.14:C 15:C 1.14:C 22:O 1 |
| 187 |
247 |
5 |
O=Cc1ccccc1S(=O)(=O)NC(=O)Nc1ncccn1 |
O=Cc1ccccc1S(=O)(=O)NC(=O)Nc1ncccn1 |
CNC.CO.CO.NC=O |
20:C 26:O 1.22:C 24:O 1.9:C 28:N 1.3:C 1:N 1 |
C.C.OC1COC1 |
1:C 0:C 1.3:C 4:C 1.21:C 23:O 1 |
| 247 |
264 |
6 |
O=C(Nc1ncccn1)NS(=O)(=O)c1ccccc1C(=O)O |
O=C(Nc1ncccn1)NS(=O)(=O)c1ccccc1C(=O)O |
C.C.C1COC1 |
1:C 0:C 1.3:C 4:C 1.23:O 24:C 1 |
CO.C.CNS(C)(=O)=O.CO |
2:C 1:O 1.4:C 31:O 1.17:C 25:C 1.23:O 24:C 1 |
| 264 |
390 |
10 |
NC(=O)NS(=O)(=O)c1ccccc1 |
NC(=O)NS(=O)(=O)c1ccccc1 |
COc1cc(OC)ncn1.COC=O.CNS(C)(=O)=O |
17:C 25:C 1.20:C 21:C 1.8:N 6:C 1 |
CC=O.C1CCCCC1 |
3:C 1:C 1.15:N 16:C 1 |
| 192 |
269 |
2 |
Cc1cc(C)nc(Nc2ccccc2)n1 |
Cc1cc(C)nc(Nc2ccccc2)n1 |
CC |
2:C 1:C 3 |
|
|
| 269 |
283 |
3 |
Cc1ccnc(Nc2ccccc2)n1 |
Cc1ccnc(Nc2ccccc2)n1 |
C |
3:C 4:C 1 |
C1CC1 |
3:C 4:C 1 |
| 283 |
356 |
7 |
c1cncnc1 |
c1cncnc1 |
C.C1CC1.Nc1ccccc1 |
3:C 4:C 1.1:C 0:C 1.8:C 10:N 1 |
C.O.C.O.[nH]cn |
1:N 0:C 1.2:C 12:N 12.3:C 10:N 12.4:C 5:O 2.6:N 7:C 1.8:C 9:O 2 |
| 198 |
521 |
4 |
CN1CCCCCC1 |
CN1C=CCCC=C1 |
CCS.O |
3:C 2:S 1.3:C 4:O 2 |
CCNC.cccc.cccc |
4:C 3:C 1.6:C 7:C 12.11:C 10:C 12.14:C 15:C 12.19:C 18:C 12 |
| 422 |
555 |
0 |
CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1 |
CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1 |
|
|
|
|
| 487 |
521 |
1 |
CNCCCN1c2ccccc2CCc2ccccc21 |
CNCCCN1c2ccccc2CCc2ccccc21 |
C.Cl |
1:N 2:C 1.18:C 21:Cl 1 |
|
|
| 521 |
773 |
1 |
CNCCCN1c2ccccc2CCc2ccccc21 |
CNCCCN1c2ccccc2CCc2ccccc21 |
|
|
C.C |
3:N 5:C 1.1:C 0:C 1 |
| 542 |
739 |
1 |
CN1CCc2ccc(O)cc2C(c2ccccc2)C1 |
CN1CCc2ccc(O)cc2C(c2ccccc2)C1 |
Cl |
6:C 19:Cl 1 |
C.Cl.O |
1:C 0:C 1.17:C 20:O 1.18:C 19:Cl 1 |
| 555 |
887 |
6 |
C1CCC2CC3CCCCN3CC2CC1 |
c1ccc2c(c1)CCc1ccccc1N2 |
CC(C)C.cccc.ccc.O |
4:C 1:C 1.4:C 26:O 1.22:C 21:C 12.18:C 19:C 12.15:C 14:C 12.10:C 11:C 12 |
CCCN(C)C |
6:N 5:C 1 |
| 681 |
767 |
6 |
C1=NCCCCC1 |
C1=CCCNCC1 |
nnn |
3:C 4:N 12.7:N 6:N 12 |
C=CC.cc(O)c(c)O.c1ccccc1 |
6:C 7:C 12.11:C 10:C 12.12:C 14:C 1.3:N 2:C 1 |
| 739 |
765 |
1 |
CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 |
CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 |
C.Cl |
1:C 0:C 1.18:C 19:Cl 1 |
C.C |
20:O 21:C 1.18:O 19:C 1 |
| 765 |
776 |
1 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
C.C.C |
1:N 0:C 1.20:O 21:C 1.18:O 19:C 1 |
Cl |
16:C 17:Cl 1 |
| 767 |
848 |
1 |
C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 |
C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 |
|
|
Cl |
11:C 12:Cl 1 |
| 773 |
887 |
1 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 |
C |
1:C 0:C 1 |
|
|
| 776 |
870 |
1 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
Cl |
16:C 17:Cl 1 |
|
|
| 848 |
870 |
3 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
C=CC.Cl |
3:N 2:C 1.11:C 12:Cl 1 |
|
|
| 870 |
887 |
6 |
c1ccc2c(c1)CCNCC2 |
C1=CNc2ccccc2CC1 |
c1ccccc1.O.O |
6:C 3:C 1.13:C 18:O 1.14:C 17:O 1 |
CCCN(C)C.cccc |
6:N 5:C 1.20:C 19:C 12.15:C 16:C 12 |
| 887 |
888 |
15 |
c1ccccc1 |
c1ccccc1 |
CCc1ccccc1NCCCN(C)C |
7:C 6:N 1.12:C 13:C 1 |
CCn1ccnc1CC(O)CO |
11:C 10:O 1.16:C 17:O 1 |
| 208 |
406 |
4 |
O=C1CCC(=O)N1c1ccccc1 |
O=C1C=CC(=O)N1c1ccccc1 |
C.C.C.Cl.Cl |
1:C 0:C 1.1:C 2:C 1.3:C 2:C 1.3:C 4:C 1.10:C 15:Cl 1.12:C 14:Cl 1 |
cccc.Cl.N |
3:C 2:C 12.4:C 5:C 12.12:C 16:N 1.14:C 15:Cl 1 |
| 406 |
904 |
7 |
O=C1c2ccccc2CN1c1ccccc1 |
O=C1Cc2ccccc2N1c1ccccc1 |
O.Cl.N |
6:C 7:O 2.12:C 16:N 1.14:C 15:Cl 1 |
Cc1ccncc1.Cc1ccncc1 |
13:C 14:C 1.13:C 21:C 1 |
| 220 |
258 |
3 |
CCCN(CC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
CCCN(CC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
CCO.O.C |
3:C 2:O 1.3:C 4:O 2.8:C 10:C 1 |
C.CC |
1:C 0:C 1.6:C 7:C 1 |
| 258 |
263 |
5 |
CN(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
CN(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
CCC.CCC |
3:C 2:C 1.5:C 6:C 1 |
CCCCO.O |
5:C 4:O 1.5:C 6:O 2 |
| 263 |
268 |
10 |
CNC(=O)Oc1ccccc1 |
CNC(=O)Oc1ccccc1 |
CCCCOC(=O)N(C)S.CC(C)(C)O |
19:C 20:C 1.25:C 24:O 1.10:N 9:S 1 |
CC(C)O |
4:C 3:O 1 |
| 225 |
245 |
4 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
Cl |
16:C 17:Cl 1 |
COC=O |
16:C 17:C 1 |
| 245 |
256 |
4 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
COC=O |
16:C 17:C 1 |
OCCCl |
16:C 17:O 1 |
| 256 |
390 |
9 |
NC(=O)NS(=O)(=O)c1ccccc1 |
NC(=O)NS(=O)(=O)c1ccccc1 |
COc1ncnc(C)n1.OCCCl |
16:C 17:O 1.4:N 3:C 1 |
CC=O.C1CCCCC1 |
3:C 1:C 1.15:N 16:C 1 |
| 234 |
847 |
2 |
c1coc(-c2nc3ccccc3[nH]2)c1 |
c1ccc2[nH]c(C3CCCO3)nc2c1 |
|
|
CO.O.O.Cl.Cl |
1:C 19:Cl 1.2:C 18:Cl 1.9:C 16:O 1.10:C 15:O 1.11:C 12:C 1 |
| 847 |
868 |
9 |
Clc1cc2nc[nH]c2cc1Cl |
Clc1cc2nc[nH]c2cc1Cl |
OCC1OCC(O)C1O |
7:C 8:C 1 |
CC.O |
2:N 1:C 1.10:C 11:O 2 |
| 240 |
425 |
3 |
CCOc1ccc(CCNCC(O)c2ccccc2)cc1 |
CCOc1ccc(CCNCC(O)c2ccccc2)cc1 |
C.O.Cl.C#CC.CO |
26:C 27:O 1.1:C 0:C 3.11:C 12:O 2.17:C 20:Cl 1.21:O 22:C 1 |
C.O.O.Cl |
1:C 0:C 1.11:C 12:O 2.11:C 13:O 1.21:C 23:Cl 1 |
| 425 |
804 |
3 |
COc1ccc(CCNCCc2ccccc2)cc1 |
COc1ccc(CCNCCc2ccccc2)cc1 |
C.O=CO.Cl.O |
1:C 0:C 1.10:C 11:C 1.16:C 24:O 1.21:C 23:Cl 1 |
C.CO.CO.CO |
8:C 10:O 1.1:N 0:C 1.19:C 24:O 1.20:C 22:O 1 |
| 804 |
807 |
10 |
CCN(C)CCc1ccccc1 |
CCN(C)CCc1ccccc1 |
COc1ccccc1OC.CO.CO |
3:C 4:C 1.19:C 24:O 1.20:C 22:O 1 |
c1ccncc1.O.CO |
3:C 4:C 1.10:C 11:O 2.12:C 13:C 1 |
| 242 |
877 |
1 |
c1ccc(-c2cncnn2)cc1 |
c1ccc(-c2cncnn2)cc1 |
C.O.N |
1:C 0:C 1.11:C 12:O 2.13:N 14:N 1 |
Cl.Cl.N.N |
12:C 13:N 1.9:C 10:N 1.4:C 6:Cl 1.3:C 7:Cl 1 |
| 877 |
879 |
8 |
c1ccccc1 |
c1ccccc1 |
Cl.Cl.Nc1cnnc(N)n1 |
2:C 8:C 1.3:C 7:Cl 1.4:C 6:Cl 1 |
C1CN2CCSC2=N1 |
3:C 6:C 1 |
| 250 |
316 |
1 |
CCNc1nc(NC(C)C)nc(OC)n1 |
CCNc1nc(NC(C)C)nc(OC)n1 |
C |
8:C 10:C 1 |
C |
1:C 0:C 1 |
| 275 |
316 |
2 |
CCNc1ncnc(NCC)n1 |
CCNc1ncnc(NCC)n1 |
Cl.CC |
5:C 6:Cl 1.10:N 13:C 1 |
C.C.CO |
1:C 0:C 1.2:C 3:C 1.12:C 14:O 1 |
| 308 |
316 |
2 |
CCCNc1ncnc(NCC)n1 |
CCCNc1ncnc(NCC)n1 |
C.CO.CS |
10:C 11:O 1.1:C 2:C 1.14:C 16:S 1 |
C.CO |
2:C 3:C 1.12:C 14:O 1 |
| 316 |
386 |
3 |
CNc1ncnc(NC)n1 |
CNc1ncnc(NC)n1 |
CC.C.C.CO |
2:C 1:C 1.2:C 3:C 1.12:C 14:O 1.9:C 10:C 1 |
C.C.CNC |
1:N 2:C 1.5:C 12:N 1.9:N 11:C 1 |
| 386 |
392 |
11 |
NA |
CN |
C.C.CN(C)c(n)nc(n)N(C)C |
1:N 0:C 1.1:N 2:C 1.3:C 4:N 12.3:C 8:N 12 |
CCc1cccc(C(=O)O)c1.O=CO |
6:C 5:C 1.6:C 7:C 1.6:C 2:C 1 |
| 261 |
320 |
4 |
CCNCc1cccnc1 |
CCNCc1cccnc1 |
FC(F)F.O.N |
14:C 15:N 3.10:C 11:O 2.5:C 6:C 1 |
N#CN.C.Cl |
1:C 2:N 2.5:N 6:C 1.11:C 12:Cl 1 |
| 310 |
320 |
4 |
CCN(C)Cc1ccc(Cl)nc1 |
CCN(C)Cc1ccc(Cl)nc1 |
C[N+](=O)[O-].CN |
11:C 12:C 2.11:C 16:N 1 |
N#CN |
1:C 2:N 2 |
| 320 |
336 |
7 |
CCN(C)C |
CCN(C)C |
N#CN.Clc1ccccn1 |
1:C 2:N 2.7:C 8:C 1 |
CNC(=O)ON.O.CS |
6:C 5:N 2.6:C 12:S 1.7:C 8:O 2 |
| 266 |
319 |
5 |
O=C(NCc1ccccc1)Nc1ccccc1 |
O=C(NCc1ccccc1)Nc1ccccc1 |
Cl.C1CCCC1 |
9:N 18:C 1.14:C 17:Cl 1 |
O.OC(F)(F)F.Cl |
15:C 18:O 1.6:C 7:O 2.3:C 23:Cl 1 |
| 319 |
326 |
7 |
CNC(=O)Nc1ccccc1 |
CNC(=O)Nc1ccccc1 |
Clc1ccccc1.O.OC(F)(F)F |
6:C 4:C 1.6:C 7:O 2.15:C 18:O 1 |
C.Cl.Cl |
1:N 2:C 1.9:C 13:Cl 1.10:C 12:Cl 1 |
| 286 |
372 |
2 |
O=CNc1nnc([SH](=O)=O)s1 |
O=CNc1nnc([SH](=O)=O)s1 |
CC.C.CN |
11:C 13:N 1.9:N 10:C 1.2:S 1:C 1 |
C.N |
1:C 0:C 1.9:S 12:N 1 |
| 317 |
372 |
4 |
O=CNc1nncs1 |
O=CNc1nncs1 |
CC(C)C.C.CN |
10:C 12:N 1.8:N 9:C 1.4:C 1:C 1 |
C.N[SH](=O)=O |
1:C 0:C 1.7:C 9:S 1 |
| 372 |
460 |
8 |
NA |
NA |
CC=O.nnc(s)S(N)(=O)=O |
3:N 1:C 1.4:C 5:N 12.4:C 8:S 12 |
ClcccccCl.C1=NCCN1 |
7:N 8:C 1.3:C 2:C 12.3:C 4:C 12 |
| 292 |
335 |
2 |
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 |
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 |
Cl |
19:C 22:Cl 1 |
C.C.C.CO |
3:C 4:C 1.1:C 0:C 1.22:C 25:O 1.23:C 24:C 1 |
| 335 |
342 |
2 |
Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1 |
Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1 |
C.CO |
23:C 24:C 1.22:C 25:O 1 |
CC |
2:C 1:C 1 |
| 342 |
606 |
10 |
CC(C)NNC=O |
CC(C)NNC=O |
CCc1ccccc1.Cc1cc(C)cc(C=O)c1.C |
22:C 25:C 1.11:N 12:C 1.8:C 5:C 1 |
c1ccncc1 |
5:C 7:C 1 |
| 304 |
722 |
6 |
NCNc1ccncc1 |
NCNc1ccncc1 |
c1ccccc1.O.Cl |
6:N 3:C 1.7:C 8:O 2.14:C 16:Cl 1 |
CCC(C)(C)C.N#CN |
6:N 1:C 1.7:C 8:N 2 |
| 722 |
1008 |
7 |
CNC |
CNC |
C.CC(C)C.N#CN.Nc1ccncc1 |
1:C 0:C 1.1:C 2:C 1.7:C 8:N 2.7:C 11:N 1 |
c1ccccc1 |
2:C 3:C 1 |
| 315 |
947 |
1 |
CCC1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 |
CCC1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 |
C |
1:C 0:C 2 |
C |
1:C 2:C 1 |
| 947 |
951 |
12 |
C1CCC2OCCCC2C1 |
C1CCC2OCCCC2C1 |
CC(C)C(C)O.O.COc1ccc(OC)c(OC)c1 |
12:C 13:C 1.10:C 11:O 2.6:C 28:O 1.5:C 4:C 1.21:C 20:C 1 |
COc1ccc2c(c1)OCO2.cco.O |
8:C 7:C 1.12:C 13:C 12.16:C 15:O 12.20:C 21:O 2 |
| 354 |
660 |
1 |
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 |
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 |
N |
12:C 13:N 1 |
|
|
| 660 |
680 |
11 |
C1NCC2NCNC2N1 |
C1NCC2NCNC2N1 |
O=[N+]([O-])c1ccc(CS)cc1.OCC1OCC(O)C1O |
8:C 7:S 1.14:N 17:C 1 |
CCCCC(C)=O.O.C.C.O |
7:N 6:C 1.8:C 9:O 2.16:N 17:C 1.18:C 19:O 2.14:N 15:C 1 |
| 355 |
383 |
3 |
CCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 |
CCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 |
N |
18:C 19:N 1 |
CCN |
0:C 19:C 1 |
| 383 |
652 |
5 |
CCNS(=O)(=O)c1ccccc1 |
CCNS(=O)(=O)c1ccccc1 |
CCCCN.ccccCl |
2:C 1:C 1.12:C 17:C 12.13:C 14:C 12 |
CN.ccnc |
2:C 1:N 1.12:C 13:C 12.17:C 16:C 12 |
| 390 |
442 |
6 |
NC(=O)NS(=O)(=O)c1ccccc1 |
NC(=O)NS(=O)(=O)c1ccccc1 |
CC=O.C1CCCCC1 |
15:N 16:C 1.3:C 1:C 1 |
CCC.Cl |
3:N 2:C 1.13:C 16:Cl 1 |
| 420 |
652 |
5 |
O=[SH](=O)c1ccccc1 |
O=[SH](=O)c1ccccc1 |
CC(C)C.C=CC#N |
4:C 1:C 1.10:S 13:C 1 |
CNCCN.ccnc |
17:C 16:C 12.12:C 13:C 12.5:S 4:N 1 |
| 442 |
772 |
1 |
CCCNC(=O)NS(=O)(=O)c1ccccc1 |
CCCNC(=O)NS(=O)(=O)c1ccccc1 |
Cl |
13:C 16:Cl 1 |
C.C |
1:C 0:C 1.14:C 15:C 1 |
| 652 |
785 |
4 |
CCNS(=O)(=O)c1ccccc1 |
CCNS(=O)(=O)c1ccccc1 |
CN.ccnc |
2:C 1:N 1.12:C 13:C 12.17:C 16:C 12 |
C.CCCN.O=CCCl |
12:C 13:C 1.11:C 17:C 1.1:C 0:C 1 |
| 772 |
785 |
5 |
CNS(=O)(=O)c1ccc(C)cc1 |
CNS(=O)(=O)c1ccc(C)cc1 |
CCCCN.O |
5:C 4:N 1.5:C 6:O 2 |
CCCCN.O=CCCl |
11:C 12:C 1.11:C 17:C 1 |
| 774 |
785 |
6 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1 |
c1ccccc1 |
12:C 13:C 1 |
CCCN |
12:C 13:C 1 |
| 785 |
790 |
8 |
CNS(=O)(=O)c1ccc(C)cc1 |
CNS(=O)(=O)c1ccc(C)cc1 |
CCCCN.O=CCCl |
11:C 12:C 1.11:C 17:C 1 |
O.NN1CCCCCC1 |
11:C 12:O 2.11:C 13:N 1 |
| 359 |
879 |
1 |
c1ccc(C2CN3CCSC3=N2)cc1 |
c1ccc(C2CN3CCSC3=N2)cc1 |
Br |
2:C 14:Br 1 |
|
|
| 501 |
879 |
6 |
C1=NC(c2ccccc2)CN1 |
C1=NC(c2ccccc2)CN1 |
c1ccccc1.O.[O-] |
6:C 7:C 1.13:C 14:O 2.16:C 18:O 1 |
CCS |
8:N 9:C 1.12:C 11:S 1 |
| 879 |
881 |
8 |
c1ccccc1 |
c1ccccc1 |
C1CN2CCSC2=N1 |
3:C 6:C 1 |
CC(C)NC(C)C.I |
7:C 6:C 1.10:C 13:I 1 |
| 367 |
843 |
0 |
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
|
|
|
|
| 592 |
744 |
2 |
CN1C2CCC1CC(OC(=O)Cc1ccccc1)C2 |
CN1C2CCC1CC(OC(=O)Cc1ccccc1)C2 |
O |
12:C 19:O 1 |
O.CO |
8:C 9:O 1.7:C 9:O 1.13:C 14:C 1 |
| 744 |
838 |
1 |
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
O |
8:C 9:O 1.7:C 9:O 1 |
|
|
| 838 |
843 |
3 |
O=C(OC1CCCCCC1)C(CO)c1ccccc1 |
O=C(OC1CCCCCC1)C(CO)c1ccccc1 |
CN |
2:C 1:N 1.5:C 1:N 1 |
C[N+]C |
3:C 1:N 1.6:C 1:N 1 |
| 843 |
856 |
6 |
C[N+]1(C)CCC(OC(=O)Cc2ccccc2)CC1 |
C[N+]1(C)CCC(OC(=O)Cc2ccccc2)CC1 |
CC.CO |
3:C 4:C 1.6:C 5:C 1.13:C 14:C 1 |
c1ccccc1 |
11:C 18:C 1 |
| 856 |
1016 |
8 |
CC(=O)O |
CC(=O)O |
C[N+]1(C)CCCCC1.c1ccccc1.c1ccccc1 |
11:C 12:C 1.11:C 18:C 1.8:O 5:C 1 |
O=C(O)CO.O |
0:C 1:C 1.0:C 9:O 1 |
| 379 |
437 |
1 |
Oc1ccc(C2CCC3C(O)CC(O)CC3O2)cc1 |
Oc1ccc(C2CCc3c(O)cc(O)cc3O2)cc1 |
O |
8:C 9:O 2 |
O.O |
3:C 19:O 1.7:C 18:O 1 |
| 397 |
437 |
4 |
Oc1ccc2c(c1)CC(C1CCCCC1)OC2 |
Oc1cccc2c1CCC(c1ccccc1)O2 |
CC(C)C.CN.O |
9:C 14:C 1.11:C 12:C 1.7:C 15:C 1.3:C 22:O 1.18:C 19:C 1 |
O.O.O.O |
2:C 20:O 1.3:C 19:O 1.7:C 18:O 1.12:C 16:O 1 |
| 437 |
705 |
1 |
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 |
Oc1ccc(C2OC3CC(O)CC(O)C3CC2O)cc1O |
|
|
O |
8:C 9:O 2 |
| 705 |
718 |
1 |
O=c1cc(-c2cccc(O)c2)oc2ccccc12 |
O=c1cc(-c2cccc(O)c2)oc2ccccc12 |
O.O.O.O |
2:C 21:O 1.7:C 19:O 1.13:C 17:O 1.11:C 18:O 1 |
C.N |
1:O 0:C 1.18:C 19:N 1 |
| 718 |
933 |
1 |
O=c1cc(-c2cccc(O)c2)oc2ccccc12 |
O=c1cc(-c2cccc(O)c2)oc2ccccc12 |
C.N |
1:O 0:C 1.18:C 19:N 1 |
O.O.O.O |
4:C 7:O 1.3:C 8:O 1.16:C 20:O 1.14:C 21:O 1 |
| 919 |
933 |
1 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
C.C |
1:O 0:C 1.19:O 20:C 1 |
O.O |
3:C 8:O 1.5:C 6:O 1 |
| 933 |
989 |
1 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
O.O.O.O |
4:C 7:O 1.3:C 8:O 1.5:C 6:O 1.16:C 20:O 1 |
|
|
| 958 |
1015 |
1 |
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 |
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 |
C.C.C |
21:O 22:C 1.1:O 0:C 1.19:O 20:C 1 |
O.O |
3:C 7:O 1.5:C 6:O 1 |
| 977 |
978 |
2 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1 |
CO |
9:C 25:O 1 |
CO |
7:C 8:O 1 |
| 978 |
979 |
2 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC |
|
|
CO |
11:C 27:O 1 |
| 979 |
986 |
2 |
COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1 |
COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1 |
CO.CO.CO.CO |
7:C 8:O 1.11:C 27:O 1.17:C 24:O 1.19:C 20:O 1 |
|
|
| 986 |
989 |
2 |
O=c1cc(-c2ccccc2)oc2ccccc12 |
O=c1cc(-c2ccccc2)oc2ccccc12 |
CO.CO |
2:C 1:O 1.14:C 19:O 1 |
O |
11:C 17:O 1 |
| 989 |
1015 |
1 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
|
|
O.O.O.O |
5:C 6:O 1.3:C 7:O 1.9:C 21:O 1.15:C 19:O 1 |
| 1015 |
1019 |
2 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O.O |
3:C 7:O 1.9:C 21:O 1 |
C.CO.CO.C.CO.C |
7:C 8:O 1.1:O 0:C 1.18:C 21:O 1.16:C 25:O 1.27:O 28:C 1.23:O 24:C 1 |
| 1019 |
1026 |
10 |
COc1ccc2c(=O)ccoc2c1 |
COc1ccc2c(c1)OCCC2=O |
COc1ccccc1OC.CO.CO.CO |
16:C 25:O 1.15:C 27:O 1.18:C 21:O 1.10:C 5:C 1 |
COc1ccc(C)cc1O |
10:C 11:C 2 |
| 387 |
394 |
6 |
Nc1ncnc2c1ncn2C1OCCC1O |
Nc1ncnc2c1ncn2C1OCCC1O |
COP(=O)(O)O |
1:C 0:C 1.2:C 17:O 1 |
CO.O |
1:C 0:C 1.2:C 17:O 1 |
| 394 |
479 |
1 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
|
|
Cl |
12:C 13:Cl 1 |
| 454 |
550 |
3 |
NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
C1CC1 |
3:N 2:C 1 |
CC |
2:N 1:C 1 |
| 479 |
550 |
3 |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
Cl.O |
0:C 19:O 1.12:C 13:Cl 1 |
CCN.O |
3:C 2:N 1.3:C 4:O 2 |
| 488 |
504 |
1 |
OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O |
OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O |
|
|
Cl |
10:C 11:Cl 1 |
| 502 |
550 |
6 |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
C1CCCCC1.O |
20:C 21:O 1.6:N 3:C 1 |
CCN.O |
3:C 2:N 1.3:C 4:O 2 |
| 504 |
550 |
5 |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
C1CCCC1.Cl.O |
20:C 21:O 1.10:C 11:Cl 1.5:N 3:C 1 |
CCN.O |
3:C 2:N 1.3:C 4:O 2 |
| 550 |
693 |
9 |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CCN.O |
3:C 2:N 1.3:C 4:O 2 |
CCCc1ccccc1.O |
23:C 24:O 1.9:N 1:C 1 |
| 389 |
399 |
2 |
CN1C(=O)C2NC(c3ccc(S(=O)(=O)O)cc3)NC2N(C)C1=O |
Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O |
C=C.C |
2:C 1:C 1.20:N 21:C 1 |
|
|
| 399 |
402 |
2 |
Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O |
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O |
|
|
CC.CC |
2:C 1:C 1.9:C 10:C 1 |
| 402 |
419 |
10 |
c1ncc2[nH]cnc2n1 |
c1ncc2nc[nH]c2n1 |
CCC.O.CCC.O.O=S(=O)(O)c1ccccc1 |
6:C 7:O 2.15:C 16:C 1.3:N 2:C 1.12:C 13:O 2.8:N 9:C 1 |
OCc1ccccc1.N |
8:C 7:O 1.15:C 16:N 1 |
| 391 |
807 |
6 |
CCCNCc1ccncc1 |
CCCNCc1ccncc1 |
c1ccccc1.O.C.c1ccccc1.cccc |
10:C 11:O 2.13:C 14:C 1.15:C 16:C 1.23:C 24:C 12.28:C 27:C 12.2:C 3:C 1 |
CC.O.O.c1ccccc1 |
2:N 1:C 1.10:C 11:O 2.12:C 15:C 1.13:C 14:O 1 |
| 807 |
881 |
7 |
CCNCCc1ccccc1 |
CCNCCc1ccccc1 |
Cc1ccncc1.O.CO |
2:N 3:C 1.10:C 11:O 2.12:C 13:C 1 |
C.C.I |
1:C 2:C 1.4:C 5:C 1.10:C 13:I 1 |
| 392 |
797 |
3 |
NC1CCc2ccccc21 |
NC1Cc2ccccc2C1 |
O=CO.O=CO |
6:C 7:C 1.12:C 13:C 1 |
CCC.CCC.CO.CO |
12:C 16:O 1.11:C 18:O 1.3:N 2:C 1.3:N 4:C 1 |
| 797 |
815 |
7 |
COc1ccc2c(c1)CCC2 |
COC1CCC2CCCC2C1 |
CCCNCCC.CO |
7:C 3:N 1.11:C 18:O 1 |
C.S.S |
5:C 4:C 1.3:C 4:C 1.11:C 12:S 2.11:C 13:S 1 |
| 395 |
703 |
3 |
c1ccc(C2CCCNC2)cc1 |
c1ccc(C2CCCNC2)cc1 |
CC.O.O.N |
5:C 6:O 2.2:C 1:C 1.8:C 9:O 2.13:C 16:N 1 |
CCC.O |
3:N 2:C 1.13:C 15:O 1 |
| 703 |
711 |
7 |
C1CCNCC1 |
c1ccncc1 |
CCC.Oc1ccccc1 |
3:N 2:C 1.7:C 9:C 1 |
ccc(c)[N+](=O)[O-].C1CNCCN1 |
2:C 13:N 1.9:C 8:C 12.4:C 5:C 12 |
| 396 |
424 |
1 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
N |
22:C 23:N 1 |
|
|
| 424 |
511 |
1 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
|
|
Cl |
20:C 23:Cl 1 |
| 511 |
806 |
7 |
CN1C2CCC1CC(OCc1ccccc1)C2 |
CN1C2CCC1CC(OCc1ccccc1)C2 |
Clc1ccccc1 |
10:C 17:C 1 |
O.Cl.Cl |
10:C 11:O 2.14:C 19:Cl 1.16:C 18:Cl 1 |
| 404 |
929 |
4 |
c1ccc(C2CCCOC2)cc1 |
c1ccc(C2CCCOC2)cc1 |
cccc.CBr.O |
4:C 5:C 12.3:C 2:C 12.17:C 18:O 2.13:C 14:C 2 |
cccc.O |
9:C 10:C 12.14:C 13:C 12.15:C 16:O 2 |
| 577 |
858 |
1 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
O |
13:C 17:O 1 |
|
|
| 858 |
929 |
1 |
O=c1c(-c2ccccc2)coc2ccccc12 |
O=c1c(-c2ccccc2)coc2ccccc12 |
O.O |
2:C 18:O 1.11:C 17:O 1 |
|
|
| 921 |
929 |
2 |
O=c1c(-c2ccccc2)coc2ccccc12 |
O=c1c(-c2ccccc2)coc2ccccc12 |
CO.O.O.CO |
2:C 1:O 1.14:C 19:O 1.15:C 18:O 1.16:C 17:O 1 |
|
|
| 922 |
929 |
6 |
O=c1c(-c2ccccc2)coc2ccccc12 |
O=c1c(-c2ccccc2)coc2ccccc12 |
C=CC(C)(C)O.CCC(C)(C)O.O.O |
25:C 29:O 1.26:C 28:O 1.14:C 13:O 1.7:C 8:C 1.6:C 30:O 1.5:C 4:C 1 |
|
|
| 929 |
987 |
2 |
O=c1c(-c2ccccc2)coc2ccccc12 |
O=c1c(-c2ccccc2)coc2ccccc12 |
|
|
CO.O |
2:C 1:O 1.13:C 19:O 1 |
| 951 |
987 |
3 |
c1ccc(C2COC3CCCCC3C2)cc1 |
c1ccc(C2COC3CCCCC3C2)cc1 |
CO.cco.O.OCO |
4:C 24:O 1.2:C 1:O 1.5:C 22:O 1.20:C 21:O 2.12:C 13:C 12.16:C 15:O 12 |
CO.O.O |
2:C 1:O 1.17:C 18:O 2.13:C 19:O 1 |
| 962 |
987 |
6 |
O=c1c(-c2ccc(O)cc2)coc2ccccc12 |
O=c1c(-c2ccc(O)cc2)coc2ccccc12 |
CC=C(C)C.C=CC(C)(C)O.O.O |
25:C 27:O 1.5:C 29:O 1.4:C 3:C 1.20:C 19:O 1.13:C 14:C 1 |
C.O |
1:O 0:C 1.13:C 19:O 1 |
| 987 |
1006 |
1 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
|
|
O.O |
18:C 21:O 1.19:C 20:O 1 |
| 1006 |
1022 |
2 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O |
O |
18:C 21:O 1 |
C.O.O.CO |
6:C 10:O 1.1:O 0:C 1.18:C 22:O 1.17:C 23:O 1 |
| 1022 |
1023 |
11 |
COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC |
COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC |
|
|
OCC1OCC(O)C(O)C1O |
25:O 26:C 1 |
| 421 |
570 |
4 |
COC(=O)C1=C(C)NC(C)=CC1c1ccccc1 |
COC(=O)C1=C(C)NC(C)=CC1c1ccccc1 |
FC(F)F.O=[NH+][O-] |
9:C 10:C 1.14:C 18:N 1 |
C.Cl.Cl.COC=O |
16:C 19:Cl 1.17:C 18:Cl 1.10:C 20:C 1.1:C 0:C 1 |
| 570 |
650 |
3 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
C.Cl.Cl |
1:C 0:C 1.16:C 19:Cl 1.17:C 18:Cl 1 |
O=[NH+][O-] |
9:C 10:N 1 |
| 650 |
652 |
16 |
c1ccccc1 |
c1ccccc1 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1.O=[NH+][O-] |
4:C 3:C 1.9:C 10:N 1 |
CNCCN[SH](=O)=O.ccnc |
8:C 5:S 1.12:C 13:C 12.17:C 16:C 12 |
| 430 |
857 |
5 |
O=C1NCC(Cc2ccccc2)N1 |
O=c1[nH]cc(Cc2ccccc2)[nH]1 |
CCCCO.CO |
5:C 4:O 1.10:C 11:O 1 |
C.O.CS |
1:C 0:C 1.3:C 4:O 2.8:C 11:S 1 |
| 857 |
875 |
7 |
O=Cc1ccccc1 |
O=Cc1ccccc1 |
Cc1c[nH]c(=O)[nH]1.CS |
3:C 2:C 1.8:C 11:S 1 |
CCC(=O)O.c1ccccc1 |
8:C 10:C 1.2:C 1:C 1 |
| 443 |
458 |
1 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
Br |
9:C 12:Br 1 |
Cl |
9:C 12:Cl 1 |
| 458 |
459 |
0 |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 |
|
|
|
|
| 459 |
853 |
3 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
Cl |
9:C 12:Cl 1 |
C.C.NC=O.C.C |
1:C 0:C 1.1:C 2:C 1.22:C 23:C 1.22:C 24:C 1.6:C 19:C 1 |
| 664 |
853 |
6 |
CC(C)N(C)CCCc1ccccc1 |
CC(C)N(C)CCCc1ccccc1 |
O.cccc.c1ccccc1 |
6:C 7:O 2.11:C 12:C 12.16:C 15:C 12.18:C 19:C 1 |
c1ccncc1.NC=O.C.C |
6:C 13:C 1.6:C 19:C 1.22:C 23:C 1.22:C 24:C 1 |
| 853 |
949 |
7 |
CCCc1ccccc1 |
CCCC1CCCCC1 |
CC(C)NC(C)C.c1ccncc1.NC=O |
4:C 3:N 1.6:C 13:C 1.6:C 19:C 1 |
C=C.C.C.CCCC(C)C.C.O.O |
2:C 1:C 1.2:C 3:C 1.2:C 21:O 1.7:C 8:C 2.10:C 20:O 1.11:C 12:C 1.18:C 17:C 1.18:C 19:C 1 |
| 445 |
880 |
1 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1 |
|
|
O |
14:C 15:O 2 |
| 880 |
883 |
9 |
CCC1CNC2CCC(OC)CC12 |
CCC1CNC2CCC(OC)CC12 |
C.O.O.O=Cc1ccc(Cl)cc1 |
1:C 0:C 1.4:C 5:O 2.4:C 6:O 1.13:N 14:C 1 |
CCCC(N)=O.CCCc1ccccc1 |
25:C 24:C 1.6:C 5:N 1.15:N 16:C 1 |
| 447 |
455 |
1 |
NC(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1ccccc1 |
NC(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1ccccc1 |
C |
1:C 0:C 1 |
Cl |
15:C 19:Cl 1 |
| 455 |
467 |
6 |
CC(=O)NC1C(=O)N2C(C(=O)O)=CCSC12 |
CC(=O)NC1C(=O)N2C(C(=O)O)=CCSC12 |
c1ccccc1.Cl.N |
6:C 3:C 1.6:C 23:N 1.15:C 19:Cl 1 |
COC(C)=O.CON.Nc1nccs1 |
20:C 21:N 2.20:C 24:C 1.5:C 4:C 1 |
| 467 |
475 |
6 |
CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
CC(=O)O.CON.Nc1nccs1 |
4:C 3:O 1.20:C 21:N 2.20:C 24:C 1 |
C1=CCC=CC1.N |
16:C 17:C 1.16:C 23:N 1 |
| 475 |
492 |
13 |
CN |
CN |
CC1=C(C(=O)O)N2C(=O)CC2SC1.O.NCC1=CCC=CC1 |
13:N 9:C 1.14:C 15:O 2.14:C 16:C 1 |
CCc1ccccc1.NC=Nc1cccc2ccccc12 |
8:N 6:C 1.8:N 10:C 1 |
| 449 |
699 |
4 |
CN(C)CCCN1c2ccccc2Sc2ccccc21 |
CN(C)CCCN1c2ccccc2Sc2ccccc21 |
Cl |
17:C 20:Cl 1 |
CCC=O |
4:C 2:C 1 |
| 518 |
699 |
5 |
CCCN1c2ccccc2Sc2ccccc21 |
CCCN1c2ccccc2Sc2ccccc21 |
CCNCC.O |
5:C 2:N 1.7:C 8:O 2 |
CCC=O.CNC |
13:C 14:N 1.4:C 2:C 1 |
| 699 |
768 |
2 |
Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 |
Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 |
CC.O |
2:C 1:C 1.2:C 3:O 2 |
F.F.F |
20:C 21:F 1.20:C 22:F 1.20:C 23:F 1 |
| 768 |
813 |
7 |
CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 |
CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 |
CNC |
3:C 1:N 1 |
CN1CCNCC1 |
5:C 4:N 1 |
| 473 |
654 |
6 |
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1 |
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1 |
CO.Cl |
2:C 1:O 1.22:C 25:Cl 1 |
CO.c1ccncc1.F |
28:C 31:F 1.16:N 17:C 1.2:C 1:O 1 |
| 654 |
811 |
1 |
COc1ccccc1N1CCN(CCN(C(=O)c2ccccc2)c2ccccn2)CC1 |
COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 |
F |
28:C 31:F 1 |
|
|
| 811 |
878 |
14 |
CCN |
CCN |
COc1ccccc1N1CCNCC1.c1ccncc1.O=CC1CCCCC1 |
14:C 11:N 1.16:N 17:C 1.16:N 23:C 1 |
CCC.CSSCC(N)CC(C)C |
3:C 1:C 1.4:C 5:C 1 |
| 494 |
580 |
1 |
C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
|
|
F.F |
19:C 22:F 1.26:C 29:F 1 |
| 580 |
732 |
7 |
C=CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
C=CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
c1ccccc1.F.F |
6:C 3:C 1.19:C 22:F 1.26:C 29:F 1 |
C.C.CCN(C=O)CC.CO |
5:C 6:C 1.9:C 10:C 1.15:C 18:C 1.29:C 31:O 1 |
| 506 |
657 |
2 |
CN1CCC23CCCCC2C1Cc1ccc(O)cc13 |
CN1CCC23CCCCC2C1Cc1ccc(O)cc13 |
C |
18:O 19:C 1 |
C=C.O.O.O |
2:C 1:C 1.19:C 22:O 1.12:C 13:O 1.15:C 16:O 2.14:C 13:O 1 |
| 657 |
666 |
3 |
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 |
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 |
C=C |
2:C 1:C 1 |
C1CC1 |
3:C 2:C 1 |
| 666 |
671 |
7 |
Oc1ccc2c3c1OC1CCCC4(O)C(C2)N(CC2CC2)CCC314 |
Oc1ccc2c3c1OC1C=CCC4(O)C(C2)N(CC2CC2)CCC314 |
O |
16:C 17:O 2 |
[nH]c1ccccc1 |
26:C 27:N 12.6:C 4:C 12 |
| 525 |
876 |
3 |
CC(CCc1ccccc1)NCCc1ccc(O)cc1 |
CC(CCc1ccccc1)NCCc1ccc(O)cc1 |
O.O |
7:C 10:O 1.18:C 20:O 1 |
NC=O.O |
12:C 23:O 1.17:C 19:C 1 |
| 876 |
881 |
7 |
CC(C)NCCc1ccccc1 |
CC(C)NCCc1ccccc1 |
Cc1ccccc1.NC=O.O.O |
2:C 3:C 1.12:C 23:O 1.16:C 22:O 1.17:C 19:C 1 |
C.I |
4:C 5:C 1.10:C 13:I 1 |
| 549 |
648 |
6 |
CCCC(=O)NC(C)C=O |
CCCC(=O)NC(C)C=O |
CCC.O.c1ccccc1.N.O |
12:C 20:N 1.11:C 21:O 1.3:C 1:C 1.5:C 7:O 1.13:C 14:C 1 |
O=NS.NCC(=O)O.O=CO.N |
6:C 7:S 1.10:C 12:N 1.17:C 18:C 1.17:C 21:N 1 |
| 558 |
648 |
6 |
CNCCNCCCCN |
CNCCNCCCCN |
CC(C)C.O.N=CN.O.O=C(O)C1CO1 |
5:C 6:O 2.4:C 3:C 1.17:C 18:O 2.17:C 19:C 1.12:N 13:C 1 |
O.CSN=O.O.O=CO.O=CO |
2:C 3:O 2.5:C 6:C 1.10:C 11:O 2.13:C 14:C 1.17:C 18:C 1 |
| 648 |
720 |
6 |
CCCCC(=O)NC(C)C |
CCCCC(=O)NC(C)C |
O=NS.O.NCC(=O)O.O.O.N |
6:C 7:S 1.10:C 11:O 2.10:C 12:N 1.17:C 21:N 1.18:C 19:O 2.18:C 20:O 1 |
CCCCC.C1COCCN1.c1ccccc1.O |
13:C 14:N 1.20:C 21:C 1.20:C 27:O 1.5:C 4:C 1 |
| 720 |
876 |
7 |
CCCNCC(O)c1ccccc1 |
CCCNCC(O)c1ccccc1 |
CCCCCCC.O.CN1CCOCC1 |
9:C 10:O 2.7:C 6:C 1.12:C 13:C 1 |
C.c1ccccc1.NC=O.O |
1:C 0:C 1.3:C 4:C 1.16:C 22:O 1.17:C 19:C 1 |
| 562 |
801 |
1 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 |
O.O |
34:C 35:O 2.34:C 36:O 1 |
|
|
| 801 |
802 |
14 |
CN1CCCCC1 |
CN1CCCCC1 |
CCC(O)c1ccc(C(C)(C)C)cc1.OC(c1ccccc1)c1ccccc1 |
13:C 12:C 1.17:C 20:C 1 |
NC1CCCCC1.S.c1c[nH]cn1 |
7:C 6:N 1.7:C 8:S 2.12:C 15:C 1 |
| 569 |
886 |
3 |
CCOC(=O)c1ncn2c1CNC(=O)c1ccccc1-2 |
CCOC(=O)c1ncn2c1CNC(=O)c1ccccc1-2 |
C.F |
8:N 9:C 1.14:C 21:F 1 |
CCC.CO |
7:C 8:C 1.11:N 10:C 1.16:C 23:O 1 |
| 886 |
925 |
15 |
C1CNCN1 |
c1c[nH]cn1 |
CCOC=O.COc1cccc(C(=O)N2CCCC2)c1 |
5:C 3:C 1.6:C 7:C 1.20:N 19:C 1 |
ncncNCc1ccco1 |
6:C 5:C 12.7:C 11:N 12 |
| 572 |
714 |
2 |
O=C1Nc2ccccc2C1=Cc1ccc(O)cc1 |
O=C1Nc2ccccc2C1=Cc1ccc(O)cc1 |
I.Br.Br |
5:C 6:I 1.11:C 17:Br 1.13:C 15:Br 1 |
C.CO.CO |
4:C 21:O 1.17:C 19:O 1.1:O 0:C 1 |
| 714 |
716 |
10 |
Cc1ccccc1 |
Cc1ccccc1 |
CO.O=C1Cc2ccccc2N1.CO.CO |
6:C 7:C 2.4:C 21:O 1.2:C 1:O 1.17:C 19:O 1 |
C#CCNC |
5:C 3:N 1 |
| 590 |
816 |
4 |
O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1 |
O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1 |
Cl |
21:C 24:Cl 1 |
FC(F)F |
4:C 6:C 1 |
| 816 |
891 |
7 |
O=CCCCN1CCC(O)(c2ccccc2)CC1 |
O=CCCCN1CCC(O)(c2ccccc2)CC1 |
FC(F)F.Fc1ccccc1 |
4:C 6:C 1.17:C 19:C 1 |
CNC.Cl.c1ccccc1.c1ccccc1 |
17:C 20:Cl 1.5:C 22:C 1.5:C 28:C 1.3:C 1:N 1 |
| 598 |
662 |
2 |
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 |
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 |
|
|
CO |
8:C 25:O 1 |
| 662 |
936 |
3 |
CN1CCc2cc3c(cc2C1C1OC(=O)c2ccccc21)OCO3 |
CN1CCc2cc3c(cc2C1C1OC(=O)c2ccccc21)OCO3 |
CO.CO.CO |
15:C 23:O 1.16:C 21:O 1.8:C 25:O 1 |
OCO |
15:C 23:O 1.16:C 21:O 1 |
| 936 |
937 |
13 |
c1ccc2c(c1)CCNC2 |
c1ccc2c(c1)CCNC2 |
C.O=C1OCc2ccc3c(c21)OCO3.OCO |
10:C 11:C 1.7:C 24:O 1.6:C 26:O 1.1:N 0:C 1 |
C.CO.CO |
1:C 0:C 1.4:C 13:O 1.5:C 11:O 1 |
| 611 |
730 |
2 |
c1ccc2c(c1)OCC(C1=NCCN1)O2 |
c1ccc2c(c1)OCC(C1=NCCN1)O2 |
|
|
CO |
2:C 1:O 1 |
| 730 |
992 |
5 |
c1ccc2c(c1)OCCO2 |
c1ccc2c(c1)OCCO2 |
CO.C1=NCCN1 |
2:C 1:O 1.2:C 12:C 1 |
C=CC.ccc(=O)o |
3:C 1:C 1.9:C 10:C 12.8:C 14:O 12 |
| 992 |
993 |
7 |
C1CCC2OCCCC2C1 |
C1CCC2OCCCC2C1 |
C=C(C)C(O)CO.O |
6:C 5:O 1.16:C 17:O 1.12:C 13:O 2 |
CC=C(C)CO.O.C.O |
5:C 17:O 1.15:C 16:O 1.4:C 3:C 1.9:C 10:O 2.12:C 13:C 1 |
| 618 |
749 |
1 |
CCN1CCCC1CNC(=O)c1c(O)cccc1OC |
CCN1CCCC1CNC(=O)c1c(O)cccc1OC |
I |
15:C 18:I 1 |
Cl.Cl |
15:C 19:Cl 1.13:C 20:Cl 1 |
| 727 |
750 |
0 |
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
|
|
|
|
| 749 |
750 |
4 |
CCN1CCCC1CNC(=O)c1ccccc1OC |
CCN1CCCC1CNC(=O)c1ccccc1OC |
Cl.Cl.O |
12:C 21:O 1.13:C 20:Cl 1.15:C 19:Cl 1 |
N[SH](=O)=O |
13:C 19:S 1 |
| 750 |
758 |
7 |
CNC(=O)c1cc([SH](=O)=O)ccc1OC |
CNC(=O)c1cc([SH](=O)=O)ccc1OC |
CCN1CCCC1.N |
7:C 6:C 1.19:S 22:N 1 |
CCN(C)CC.C |
6:C 5:C 1.18:S 21:C 1 |
| 627 |
890 |
4 |
CN1CCC(=C2C=CCCc3ccccc32)CC1 |
CN1CCC(=C2C=CCCc3ccccc32)CC1 |
CCO.O.cccn.Cl |
3:C 2:O 1.3:C 4:O 2.13:C 24:Cl 1.18:C 19:C 12.23:C 22:N 12 |
O.ccs |
13:C 14:O 2.15:C 19:S 12.16:C 17:C 12 |
| 890 |
957 |
7 |
O=C1C=CCc2ccccc2C1 |
O=C1CCCCC2CCCCC12 |
CN1CCCCC1.ccs |
5:C 4:C 2.15:C 19:S 12.16:C 17:C 12 |
C.CO.CC(C)CCCO.O.CO.O |
6:C 7:C 1.6:C 17:C 1.11:C 12:C 1.10:C 19:O 1.9:C 8:O 1.9:C 25:O 1.20:C 23:C 1.1:C 0:C 2.2:C 23:C 1 |
| 641 |
855 |
3 |
NC(=O)C1=C(O)CC2CC3Cc4cccc(O)c4C(=O)C3=C(O)C2(O)C1=O |
NC(=O)C1=C(O)CC2CC3Cc4cccc(O)c4C(=O)C3=C(O)C2(O)C1=O |
CCC.CNC |
9:C 30:N 1.3:C 1:C 1 |
C.CNC.O |
1:C 0:C 1.26:C 28:O 1.14:C 23:N 1 |
| 855 |
914 |
9 |
CC1C=CC(=O)C2=CC3C(=O)C=CCC3CC21 |
CC1CCC2C3C=CC(=O)CC3=CC(=O)C2C1 |
ccccO.NC=O.O.CNC.O.O.O |
2:C 3:C 12.7:C 6:C 12.11:C 30:O 1.12:C 29:O 1.16:C 19:C 1.15:C 22:O 1.14:C 23:N 1.26:C 28:O 1 |
C.C.C.OCCCc1ccoc1.C.O |
12:C 14:C 1.17:C 16:C 1.17:C 25:O 1.18:C 19:C 1.22:C 24:O 1.1:C 0:C 1.1:C 2:C 1.7:C 8:C 1 |
| 649 |
667 |
6 |
CCN |
CCN |
CC(N)C(=O)O.NCN[N+](=O)[O-] |
0:C 1:C 1.8:N 9:C 2 |
CNC.Cc1cccs1.c1ccncc1 |
3:C 1:N 1.5:N 6:C 1.5:N 12:C 1 |
| 667 |
702 |
7 |
CNCCN(C)C |
CNCCN(C)C |
c1ccsc1.c1ccncc1 |
5:N 12:C 1.6:C 7:C 1 |
C.C.O.Nc1ccccc1 |
1:C 0:C 1.3:C 4:C 1.8:C 9:O 2.8:C 10:C 1 |
| 677 |
721 |
2 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
CO |
16:C 17:C 1 |
|
|
| 721 |
813 |
4 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 |
Cl |
19:C 22:Cl 1 |
FC(F)F |
19:C 22:C 1 |
| 813 |
821 |
8 |
CCN1c2ccccc2Sc2ccccc21 |
CCN1c2ccccc2Sc2ccccc21 |
CN1CCN(C)CC1.FC(F)F |
6:C 5:C 1.19:C 22:C 1 |
CN1CCCCC1.CS |
7:C 6:C 1.20:C 23:S 1 |
| 689 |
691 |
6 |
CCN1CCCC1=O |
CCN1CC=CC1=O |
CC[N+](C)(C)C |
6:C 5:C 3 |
cccc.O.CC(=O)O.O=CO |
10:C 11:C 1.9:C 15:C 1.6:C 7:O 2.4:C 5:C 12.3:C 2:C 12 |
| 691 |
880 |
7 |
CN1Cc2ccccc2C1 |
Cn1ccc2ccccc21 |
O.CCC(=O)O.O=CO.O |
18:C 19:O 2.6:C 7:O 2.9:C 10:C 1.9:C 15:C 1 |
C.CC(=O)O.O.Clc1ccccc1.CO |
9:C 23:O 1.1:C 0:C 1.2:C 3:C 1.14:C 15:O 2.14:C 16:C 1 |
| 693 |
837 |
1 |
OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O |
OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O |
C |
1:C 0:C 1 |
N |
2:C 27:N 1 |
| 837 |
925 |
9 |
CNC1NCNC2NCNC12 |
CNc1ncnc2nc[nH]c12 |
Cc1ccc(N)cc1.OCC1OCC(O)C1O |
7:C 6:C 1.15:N 18:C 1 |
c1ccoc1 |
3:C 2:C 1 |
| 710 |
719 |
0 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 |
|
|
|
|
| 719 |
883 |
10 |
Cc1ccnc2ccccc12 |
Cc1ccn2c1C=CCCC2 |
C=CC1CN2CCC1CC2.CO.O |
10:C 9:C 1.10:C 23:O 1.18:C 21:O 1 |
CCCC(=O)NC.ccc(c)OC.cccc |
7:C 6:C 1.9:C 10:C 12.14:C 13:C 12.19:C 20:C 12.24:C 23:C 12 |
| 735 |
746 |
0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O |
|
|
|
|
| 746 |
872 |
8 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O |
O |
7:C 9:O 1 |
Nc1ccc(O)cc1 |
7:C 9:N 1 |
| 753 |
799 |
0 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 |
|
|
|
|
| 799 |
885 |
4 |
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
c1ccc2c(c1)CCNCCc1c([nH]c3ccccc13)C2 |
COC=O.O |
17:C 18:O 1.4:C 2:C 1 |
C |
1:N 0:C 1 |
| 885 |
896 |
7 |
C1=CCCNCCC=CC1 |
C1CCC2NCCCC2C1 |
C.cccc.[nH]c1ccccc1 |
9:C 8:C 12.4:C 5:C 12.1:N 0:C 1.12:C 15:C 12.11:C 21:N 12 |
O.O=CO |
9:C 10:C 1.6:C 7:O 2 |
| 778 |
878 |
6 |
CSSC |
CSSC |
CCNCC.S.S.CCNCC |
5:C 2:N 1.5:C 6:S 2.9:C 10:S 2.9:C 11:N 1 |
CC(C)CCN.CC(C)CCN |
5:C 4:C 1.8:C 9:C 1 |
| 878 |
972 |
9 |
CCCCC |
CCCCC |
C.CC(C)CC(N)CSS.N |
1:C 2:C 1.4:C 15:N 1.5:C 6:S 1 |
OCCCCCCCO.O.CCCC(=O)O |
0:C 15:C 1.4:C 5:C 1.4:C 14:O 1 |
| 825 |
829 |
1 |
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
|
|
C |
1:C 0:C 1 |
| 829 |
878 |
14 |
CCCN |
CCCN |
Cc1cn(C)c(=O)n(C)c1=O.COc1ccccc1N1CCNCC1 |
6:C 7:N 1.3:N 2:C 1 |
C.C.CSSCC(N)CC(C)C |
1:C 0:C 1.1:C 2:C 1.4:C 5:C 1 |
| 836 |
900 |
1 |
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 |
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 |
|
|
C |
1:N 0:C 1 |
| 900 |
905 |
16 |
Clc1ccccc1 |
Clc1ccccc1 |
CN1CCN(C=Nc2ccccc2O)CC1 |
16:C 15:O 1.21:C 7:C 1 |
CC(=O)N(C)C1CCCCC1N1CCCC1.Cl |
16:C 15:C 1.20:C 22:Cl 1 |
| 910 |
1025 |
2 |
COc1cc(O)ccc1CC=Cc1ccccc1 |
COc1cc(O)ccc1CC=Cc1ccccc1 |
C.O.O.CO.O |
4:C 23:O 1.6:C 7:O 2.13:C 17:O 1.14:C 16:O 1.1:O 0:C 1 |
CO |
5:C 17:O 1 |
| 1025 |
1026 |
13 |
Cc1ccc(O)c(O)c1 |
Cc1ccc(O)c(O)c1 |
CO.C=Cc1ccccc1.C |
2:C 1:O 1.8:C 9:C 1.17:O 18:C 1 |
COc1ccc2c(c1)OCCC2=O.C |
11:C 10:C 2.19:O 20:C 1 |
| 914 |
1000 |
4 |
CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321 |
CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321 |
|
|
CC(=O)O |
4:C 3:O 1 |
| 1000 |
1012 |
9 |
O=C1C=CCC2CCCCC12 |
O=C1C=Cc2ccccc2C1 |
CC(=O)O.C.OCCCc1ccoc1.C.C.C=CC(=O)C(C)C.O |
24:C 21:C 1.25:C 28:O 1.12:C 13:C 1.11:C 10:C 1.11:C 29:O 1.6:C 7:C 1.6:C 8:C 1.4:C 3:O 1.15:C 16:C 1.15:C 17:C 1 |
CCCO.O.CCCC(C)C |
4:C 3:O 1.5:C 1:C 1.8:C 9:O 2.11:C 12:C 1.18:C 15:C 1 |
| 920 |
1010 |
1 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4)C3=O |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4)C3=O |
O |
31:C 32:O 1 |
O |
31:C 32:O 2 |
| 1010 |
1020 |
1 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O |
|
|
C.C |
44:O 45:C 1.37:O 38:C 1 |
| 1020 |
1021 |
19 |
Cc1cccc2c1OCCC2 |
CC12CCCCC1CCOC2 |
C=CC(C)(O)CCC=C(C)C.C=C(C)C.O.COC(=O)C(C)=CCC1OC(C)(C)CCC(C)C1=O.CO |
43:C 44:O 1.9:C 8:C 1.10:C 46:O 1.12:C 13:C 1.41:C 30:C 1.41:C 25:C 1.21:C 22:C 2.19:C 20:O 2 |
CC1C2OC2C(=O)C(C)(C)C1CCO.C.c1ccoc1.O.O |
6:C 5:C 1.6:C 7:C 1.8:C 25:C 1.13:C 14:C 1.20:C 21:O 2.22:C 24:O 1.23:C 24:O 1 |
| 923 |
931 |
1 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1 |
|
|
O |
23:C 24:O 2 |
| 931 |
945 |
3 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C |
O.CC=O |
23:C 24:O 2.27:O 28:C 1 |
|
|
| 945 |
1011 |
1 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C |
|
|
O |
23:C 24:O 2 |
| 1011 |
1017 |
10 |
CC1CCCC2C1CCC1(C)CCCC21 |
CC1CCCC2C1CCC1(C)CCCC21 |
CCC1(O)CCC(C)CO1.CCC(C)O.O |
7:C 5:C 1.8:C 28:O 1.23:C 24:O 2.14:C 15:C 1.19:C 18:C 1 |
CC=O.CCC(C)=O.CC(=O)O |
3:C 1:C 1.19:C 23:O 1.10:C 11:C 2.16:C 15:C 1 |
| 930 |
983 |
1 |
CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C |
CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C |
O |
27:C 33:O 1 |
O |
27:C 28:O 2 |
| 940 |
965 |
4 |
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC=O.CC(=O)O |
27:C 33:O 1.3:O 1:C 1 |
O.O |
5:C 6:O 2.28:C 32:O 1 |
| 965 |
1021 |
1 |
CC1(C)CCCC2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC1(C)CCCC2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
O.O.O |
5:C 6:O 2.28:C 32:O 1.30:C 31:O 1 |
O.O.O |
5:C 32:O 1.27:C 31:O 1.28:C 31:O 1.29:C 30:O 2 |
| 981 |
1021 |
3 |
CC1(C)C(=O)CCC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC1(C)C(=O)CCC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC=O |
3:O 1:C 1 |
O |
27:C 31:O 1.28:C 31:O 1 |
| 983 |
1021 |
4 |
CC1(C)CCCC2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC1(C)CCCC2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC(=O)O.O.CC(=O)O |
27:C 28:O 2.6:C 35:O 1.4:C 3:O 1 |
O.O.O |
5:C 32:O 1.27:C 31:O 1.28:C 31:O 1.29:C 30:O 2 |
| 1021 |
1022 |
14 |
C1CCC2COCCC2C1 |
C1CCC2OCCCC2C1 |
CC1C2OC2C(=O)C(C)(C)C1CCO.C.C.c1ccoc1.O.O |
11:C 12:C 1.13:C 14:C 1.20:C 21:O 2.22:C 24:O 1.23:C 24:O 1.6:C 5:C 1.6:C 7:C 1.8:C 25:C 1 |
COc1cccc(O)c1OC.O.O.CO.O |
11:C 4:C 1.16:C 25:O 1.17:C 23:O 1.18:C 22:O 1.20:C 21:O 2 |
| 941 |
985 |
1 |
CC1(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O |
CC1(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C(C)(C2=O)C1CC(=O)O |
O |
26:C 33:O 1 |
C |
7:O 8:C 1 |
| 985 |
1012 |
11 |
CC1CCC2=C(CCCC2)C1 |
CC1CCCc2ccccc21 |
COC(=O)CCC(C)(C)C=O.C.O.CC(=O)OCc1ccoc1 |
17:C 18:O 2.14:C 15:C 1.19:C 20:C 2.30:C 24:C 1.9:C 3:C 1.9:C 10:C 1 |
CC1COC=C1C(=O)C=O.C |
10:C 8:C 1.15:C 17:C 1.21:C 4:C 1 |
| 960 |
988 |
3 |
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 |
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 |
CC=O.CC=O.CC=O |
16:O 17:C 1.20:O 21:C 1.3:O 1:C 1 |
|
|
| 988 |
1014 |
7 |
C=Cc1cccc(O)c1 |
C=Cc1cccc(O)c1 |
O.Oc1ccccc1 |
4:C 9:O 1.0:C 10:C 1 |
C.O.O=CO |
1:O 0:C 1.7:C 8:O 1.10:C 11:C 1 |
| 964 |
1002 |
4 |
Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2 |
Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2 |
CCCC.O.CCCC.C |
17:C 18:O 2.17:C 19:C 1.27:O 28:C 1.4:C 3:C 1 |
Cl.Cl.C.C |
4:C 9:Cl 1.6:C 7:Cl 1.16:C 17:C 1.25:O 26:C 1 |
| 1002 |
1021 |
14 |
C1=COc2ccccc2CO1 |
C1CCC23OC2COCC3C1 |
C.Cl.O.Cl.Ccc(O)c(cC)C(=O)OC.O |
1:C 0:C 1.4:C 9:Cl 1.5:C 8:O 1.6:C 7:Cl 1.11:C 12:C 12.18:C 16:C 12.20:C 21:O 2 |
CC1C2OC2C(=O)C(C)(C)C1CCO.C.C.c1ccoc1.O |
11:C 12:C 1.6:C 5:C 1.6:C 7:C 1.8:C 25:C 1.20:C 21:O 2.13:C 14:C 1 |